TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6594
AB  - Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic potential above the central areas of the molecular surface is related to high sensitivity towards the detonation of high-energy molecules. Coordination compounds offer additional structural features that can be used for the adjustment of the electrostatic potential values and sensitivity towards detonation of this class of HEM compounds. By a careful combination of the transition metal atoms and ligands, it is possible to achieve a fine-tuning of the values of the electrostatic potential on the surface of the chelate complexes. Here we combined Density Functional Theory calculations with experimental data to evaluate the high-energy properties of tris(3-nitropentane-2,4-dionato-κ2 O,O′) (nitro-tris(acetylacetonato)) complexes of Cr(III), Mn(III), Fe(III), and Co(III). Analysis of the Bond Dissociation Energies (BDE) of the C-NO2 bonds and Molecular Electrostatic Potentials (MEP) showed that these compounds may act as HEM molecules. Analysis of IR spectra and initiation of the Co(AcAc-NO2)3 complex in the open flame confirmed that these compounds act as high-energy molecules. The measured heat of combustion for the Co(AcAc-NO2)3 complex was 14,133 J/g, which confirms the high-energy properties of this compound. The results also indicated that the addition of chelate rings may be used as a new tool for controlling the sensitivity towards the detonation of high-energy coordination compounds.
PB  - MDPI
T2  - Chemistry
T1  - Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations
VL  - 5
IS  - 3
SP  - 1843
EP  - 1854
DO  - 10.3390/chemistry5030126
ER  - 

@article{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan",
year = "2023",
abstract = "Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic potential above the central areas of the molecular surface is related to high sensitivity towards the detonation of high-energy molecules. Coordination compounds offer additional structural features that can be used for the adjustment of the electrostatic potential values and sensitivity towards detonation of this class of HEM compounds. By a careful combination of the transition metal atoms and ligands, it is possible to achieve a fine-tuning of the values of the electrostatic potential on the surface of the chelate complexes. Here we combined Density Functional Theory calculations with experimental data to evaluate the high-energy properties of tris(3-nitropentane-2,4-dionato-κ2 O,O′) (nitro-tris(acetylacetonato)) complexes of Cr(III), Mn(III), Fe(III), and Co(III). Analysis of the Bond Dissociation Energies (BDE) of the C-NO2 bonds and Molecular Electrostatic Potentials (MEP) showed that these compounds may act as HEM molecules. Analysis of IR spectra and initiation of the Co(AcAc-NO2)3 complex in the open flame confirmed that these compounds act as high-energy molecules. The measured heat of combustion for the Co(AcAc-NO2)3 complex was 14,133 J/g, which confirms the high-energy properties of this compound. The results also indicated that the addition of chelate rings may be used as a new tool for controlling the sensitivity towards the detonation of high-energy coordination compounds.",
publisher = "MDPI",
journal = "Chemistry",
title = "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations",
volume = "5",
number = "3",
pages = "1843-1854",
doi = "10.3390/chemistry5030126"
}

Kretić, D. S., Veljković, I. S.,& Veljković, D.. (2023). Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in Chemistry
MDPI., 5(3), 1843-1854.
https://doi.org/10.3390/chemistry5030126

Kretić DS, Veljković IS, Veljković D. Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in Chemistry. 2023;5(3):1843-1854.
doi:10.3390/chemistry5030126 .

Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan, "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations" in Chemistry, 5, no. 3 (2023):1843-1854,
https://doi.org/10.3390/chemistry5030126 . .

TY  - CONF
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6654
AB  - Positive values of electrostatic potential on the surface of high-energy molecules are a 
good indicator of the high sensitivity towards detonation. Here, we used Bond Dissociation 
Energy and Molecular Electrostatic Potential calculations to predict the influence of the 
halogen substituents on the detonation properties of selected halogen-containing 
dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents 
might affect the geometry of the nitro-groups and lead to decreased stability of the weakest 
C-N bonds. Presence of halogen substituents also affects the values of the electrostatic 
potentials in the central regions of the molecular surfaces.
AB  - Pozitivne vrednosti elektrostatičkog potencijala na površini visokoenergetskih molekula su dobar pokazatelj visoke osetljivosti na detonaciju. U ovom radu smo koristili proračune energije disocijacije veze i molekularnog elektrostatičkog potencijala da bismo predvideli uticaj halogenih supstituenata na detonaciona svojstva odabranih dinitronaftalena koji sadrže halogen.
PB  - Belgrade : Serbian Chemical Society
C3  - 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad
T1  - Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives
T1  - Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva
SP  - 113
EP  - 113
UR  - https://hdl.handle.net/21.15107/rcub_cer_6654
ER  - 

@conference{
author = "Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan",
year = "2023",
abstract = "Positive values of electrostatic potential on the surface of high-energy molecules are a 
good indicator of the high sensitivity towards detonation. Here, we used Bond Dissociation 
Energy and Molecular Electrostatic Potential calculations to predict the influence of the 
halogen substituents on the detonation properties of selected halogen-containing 
dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents 
might affect the geometry of the nitro-groups and lead to decreased stability of the weakest 
C-N bonds. Presence of halogen substituents also affects the values of the electrostatic 
potentials in the central regions of the molecular surfaces., Pozitivne vrednosti elektrostatičkog potencijala na površini visokoenergetskih molekula su dobar pokazatelj visoke osetljivosti na detonaciju. U ovom radu smo koristili proračune energije disocijacije veze i molekularnog elektrostatičkog potencijala da bismo predvideli uticaj halogenih supstituenata na detonaciona svojstva odabranih dinitronaftalena koji sadrže halogen.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad",
title = "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives, Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva",
pages = "113-113",
url = "https://hdl.handle.net/21.15107/rcub_cer_6654"
}

Veljković, I. S., Đunović, A. B.,& Veljković, D.. (2023). Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad
Belgrade : Serbian Chemical Society., 113-113.
https://hdl.handle.net/21.15107/rcub_cer_6654

Veljković IS, Đunović AB, Veljković D. Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad. 2023;:113-113.
https://hdl.handle.net/21.15107/rcub_cer_6654 .

Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan, "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives" in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad (2023):113-113,
https://hdl.handle.net/21.15107/rcub_cer_6654 .

TY  - CONF
AU  - Veljković, Dušan
AU  - Malinić, Miroslavka
AU  - Veljković, Ivana S.
AU  - Medaković, Vesna
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6942
AB  - Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds.
PB  - Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija
T1  - Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor
SP  - 15
EP  - 15
UR  - https://hdl.handle.net/21.15107/rcub_cer_6942
ER  - 

@conference{
author = "Veljković, Dušan and Malinić, Miroslavka and Veljković, Ivana S. and Medaković, Vesna",
year = "2023",
abstract = "Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds.",
publisher = "Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija",
title = "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor",
pages = "15-15",
url = "https://hdl.handle.net/21.15107/rcub_cer_6942"
}

Veljković, D., Malinić, M., Veljković, I. S.,& Medaković, V.. (2023). Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija
Serbian Crystallographic Society., 15-15.
https://hdl.handle.net/21.15107/rcub_cer_6942

Veljković D, Malinić M, Veljković IS, Medaković V. Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija. 2023;:15-15.
https://hdl.handle.net/21.15107/rcub_cer_6942 .

Veljković, Dušan, Malinić, Miroslavka, Veljković, Ivana S., Medaković, Vesna, "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor" in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija (2023):15-15,
https://hdl.handle.net/21.15107/rcub_cer_6942 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6695
AB  - Chelate coordination compounds represent a new class of promising highly energetic 
materials with improved performance and stability. In this work, we used quantum 
chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato 
complexes of transition metals. Electrostatic potential maps and bond dissociation energies 
of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitro-acetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The 
results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon 
ignition and that these molecules could be used as a new class of highly energetic materials.
AB  - Helatna koordinaciona jedinjenja predstavljaju novu klasu visokoenergetskih materijala sa unapređenim performansama i stabilnošću. U ovom radu, kvantnim hemijskim proračunima smo predvideli karakteristike detonacije odabranih nitro-acetilacetonatnih kompleksa prelaznih metala. Za ove komplekse su izračunate i analizirane mape elektrostatičkog potencijala i energije disocijacije C-NO2 veza. Odabrani nitro-acetilacetonato kompleksi su pripremljeni i okarakterisani UV/VIS spektroskopijom. Rezultati testova na otvorenom plamenu pokazali su da nitro-acetilacetonato kompleksi sagorevaju pri paljenju i da se ovi molekuli mogu koristiti kao nova klasa visokoenergetskih materijala.
PB  - Serbian Chemical Society
C3  - Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
T1  - Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies
T1  - Nitro-acetilacetonato kompleksi kao nova klasa visokoenergetskih materijala: sinteza, karakterizacija i kantnohemijska proučavanja
SP  - 152
EP  - 152
UR  - https://hdl.handle.net/21.15107/rcub_cer_6695
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan",
year = "2022",
abstract = "Chelate coordination compounds represent a new class of promising highly energetic 
materials with improved performance and stability. In this work, we used quantum 
chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato 
complexes of transition metals. Electrostatic potential maps and bond dissociation energies 
of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitro-acetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The 
results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon 
ignition and that these molecules could be used as a new class of highly energetic materials., Helatna koordinaciona jedinjenja predstavljaju novu klasu visokoenergetskih materijala sa unapređenim performansama i stabilnošću. U ovom radu, kvantnim hemijskim proračunima smo predvideli karakteristike detonacije odabranih nitro-acetilacetonatnih kompleksa prelaznih metala. Za ove komplekse su izračunate i analizirane mape elektrostatičkog potencijala i energije disocijacije C-NO2 veza. Odabrani nitro-acetilacetonato kompleksi su pripremljeni i okarakterisani UV/VIS spektroskopijom. Rezultati testova na otvorenom plamenu pokazali su da nitro-acetilacetonato kompleksi sagorevaju pri paljenju i da se ovi molekuli mogu koristiti kao nova klasa visokoenergetskih materijala.",
publisher = "Serbian Chemical Society",
journal = "Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd",
title = "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies, Nitro-acetilacetonato kompleksi kao nova klasa visokoenergetskih materijala: sinteza, karakterizacija i kantnohemijska proučavanja",
pages = "152-152",
url = "https://hdl.handle.net/21.15107/rcub_cer_6695"
}

Kretić, D. S., Veljković, I. S., Đunović, A. B.,& Veljković, D.. (2022). Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
Serbian Chemical Society., 152-152.
https://hdl.handle.net/21.15107/rcub_cer_6695

Kretić DS, Veljković IS, Đunović AB, Veljković D. Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd. 2022;:152-152.
https://hdl.handle.net/21.15107/rcub_cer_6695 .

Kretić, Danijela S., Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan, "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies" in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd (2022):152-152,
https://hdl.handle.net/21.15107/rcub_cer_6695 .

TY  - CONF
AU  - Veljković, Ivana S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6696
AB  - One of the key properties of explosives that makes them prone to detonation is a positive charge above the central regions of the molecular surface. Electrostatic potential maps were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene, and pentacene. Results of calculations performed at PBE/6-311G** level show that with the increase in the number of condensed aromatic rings positive values of electrostatic potentials in the central regions of studied nitroaromatic molecules decreases. Results obtained by bond dissociation energy analysis are consistent with the calculated electrostatic potential maps indicating that aromatic system size could be used as a tool to modify the sensitivity toward detonation of nitroaromatic explosives.
AB  - Jedno od ključnih svojstava eksploziva koje ih čini sklonim detonaciji je pozitivno naelektrisanje iznad centralnih delova molekularne površine. Mape elektrostatičkog potencijala su izračunate za tetranitro-derivat benzena, naftalena, antracena, tetracena i pentacena. Rezultati proračuna na nivou PBE/6-311G** pokazuju da sa povećanjem broja kondenzovanih aromatičnih prstenova opadaju pozitivne vrednosti elektrostatičkih potencijala u centralnim delovima ispitivanih nitroaromatičnih molekula. Rezultati dobijeni analizom energije disocijacije veze su u skladu sa izračunatim mapama elektrostatičkog potencijala koje ukazuju na to da se veličina aromatičnog sistema može koristiti kao alat za modifikovanje osetljivosti prema detonaciji nitroaromatičnog eksploziva.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
T1  - Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives
T1  - Teorijsko proučavanje uticaja veličine aromatičnog sistema na osetljivost nitroaromatičnih eksploziva
SP  - 153
EP  - 153
UR  - https://hdl.handle.net/21.15107/rcub_cer_6696
ER  - 

@conference{
author = "Veljković, Ivana S. and Radovanović, Jelena and Veljković, Dušan",
year = "2022",
abstract = "One of the key properties of explosives that makes them prone to detonation is a positive charge above the central regions of the molecular surface. Electrostatic potential maps were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene, and pentacene. Results of calculations performed at PBE/6-311G** level show that with the increase in the number of condensed aromatic rings positive values of electrostatic potentials in the central regions of studied nitroaromatic molecules decreases. Results obtained by bond dissociation energy analysis are consistent with the calculated electrostatic potential maps indicating that aromatic system size could be used as a tool to modify the sensitivity toward detonation of nitroaromatic explosives., Jedno od ključnih svojstava eksploziva koje ih čini sklonim detonaciji je pozitivno naelektrisanje iznad centralnih delova molekularne površine. Mape elektrostatičkog potencijala su izračunate za tetranitro-derivat benzena, naftalena, antracena, tetracena i pentacena. Rezultati proračuna na nivou PBE/6-311G** pokazuju da sa povećanjem broja kondenzovanih aromatičnih prstenova opadaju pozitivne vrednosti elektrostatičkih potencijala u centralnim delovima ispitivanih nitroaromatičnih molekula. Rezultati dobijeni analizom energije disocijacije veze su u skladu sa izračunatim mapama elektrostatičkog potencijala koje ukazuju na to da se veličina aromatičnog sistema može koristiti kao alat za modifikovanje osetljivosti prema detonaciji nitroaromatičnog eksploziva.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd",
title = "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives, Teorijsko proučavanje uticaja veličine aromatičnog sistema na osetljivost nitroaromatičnih eksploziva",
pages = "153-153",
url = "https://hdl.handle.net/21.15107/rcub_cer_6696"
}

Veljković, I. S., Radovanović, J.,& Veljković, D.. (2022). Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
Belgrade : Serbian Chemical Society., 153-153.
https://hdl.handle.net/21.15107/rcub_cer_6696

Veljković IS, Radovanović J, Veljković D. Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd. 2022;:153-153.
https://hdl.handle.net/21.15107/rcub_cer_6696 .

Veljković, Ivana S., Radovanović, Jelena, Veljković, Dušan, "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives" in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd (2022):153-153,
https://hdl.handle.net/21.15107/rcub_cer_6696 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Šajatović, Vanja
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6697
AB  - In this work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied. Electrostatic potential maps were calculated for each of these molecules using the PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules were calculated using the SAPT program. Also, the heats of formation and the Widberg bond order were calculated. The results indicate that the halogens will have a much greater influence on the potentials above the central regions of the molecular surfaces in the case when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds, compared to 2,3-substituted analogues. It is believed that these differences are the results of different characteristics of the halogens, but also their positions in relation to the nitro groups.
PB  - Institute of Technical Sciences of SASA
C3  - Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia
T1  - Role of halogen substituents in the design of halogen-containing high-energy materials
SP  - 23
EP  - 23
UR  - https://hdl.handle.net/21.15107/rcub_cer_6697
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Šajatović, Vanja and Veljković, Dušan",
year = "2022",
abstract = "In this work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied. Electrostatic potential maps were calculated for each of these molecules using the PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules were calculated using the SAPT program. Also, the heats of formation and the Widberg bond order were calculated. The results indicate that the halogens will have a much greater influence on the potentials above the central regions of the molecular surfaces in the case when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds, compared to 2,3-substituted analogues. It is believed that these differences are the results of different characteristics of the halogens, but also their positions in relation to the nitro groups.",
publisher = "Institute of Technical Sciences of SASA",
journal = "Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia",
title = "Role of halogen substituents in the design of halogen-containing high-energy materials",
pages = "23-23",
url = "https://hdl.handle.net/21.15107/rcub_cer_6697"
}

Đunović, A. B., Veljković, I. S., Šajatović, V.,& Veljković, D.. (2022). Role of halogen substituents in the design of halogen-containing high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia
Institute of Technical Sciences of SASA., 23-23.
https://hdl.handle.net/21.15107/rcub_cer_6697

Đunović AB, Veljković IS, Šajatović V, Veljković D. Role of halogen substituents in the design of halogen-containing high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia. 2022;:23-23.
https://hdl.handle.net/21.15107/rcub_cer_6697 .

Đunović, Aleksandra B., Veljković, Ivana S., Šajatović, Vanja, Veljković, Dušan, "Role of halogen substituents in the design of halogen-containing high-energy materials" in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia (2022):23-23,
https://hdl.handle.net/21.15107/rcub_cer_6697 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Marković, Nikola
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6698
AB  - Recent advances in high-energy materials studies have shown that coordination compounds are promising energetic compounds with satisfactory detonation properties and moderate sensitivity. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III) complex easily ignites in the air when heated. Theoretical calculations performed on nitroaromatic explosives revealed that molecular electrostatic potential over the C-NO2 bonds is a good tool for determining the impact sensitivity of these molecules. Herein, we calculated the molecular electrostatic potential and bond dissociation energies for several nitro-tris(acetylacetonato) complexes. A rough estimation of the electrostatic potential predicts slightly positive electrostatic potentials above the C-NO2 bonds. These results show that the metal ion replacement may induce the fine adjustment of electrostatic potential above the C-NO2 bonds in the nitro-chelate complexes. The reported results agree with the calculated bond dissociation energies. These values indicate that introducing the transition metals in the nitro-chelate complexes may increase their sensitivity. However, we also synthesized and characterized the nitro-tris(acetylacetonato) cobalt(III) complex. The UV/VIS and FTIR tests confirmed that the synthesized complex was Co(acac-NO2)3. The open flame test showed that this complex easily combusts when exposed to the open flame.
PB  - Institute of Technical Sciences of SASA
C3  - Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia
T1  - Tris-(nitroacetylacetonato) complexes as new high-energy materials
SP  - 24
EP  - 24
UR  - https://hdl.handle.net/21.15107/rcub_cer_6698
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Marković, Nikola and Veljković, Dušan",
year = "2022",
abstract = "Recent advances in high-energy materials studies have shown that coordination compounds are promising energetic compounds with satisfactory detonation properties and moderate sensitivity. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III) complex easily ignites in the air when heated. Theoretical calculations performed on nitroaromatic explosives revealed that molecular electrostatic potential over the C-NO2 bonds is a good tool for determining the impact sensitivity of these molecules. Herein, we calculated the molecular electrostatic potential and bond dissociation energies for several nitro-tris(acetylacetonato) complexes. A rough estimation of the electrostatic potential predicts slightly positive electrostatic potentials above the C-NO2 bonds. These results show that the metal ion replacement may induce the fine adjustment of electrostatic potential above the C-NO2 bonds in the nitro-chelate complexes. The reported results agree with the calculated bond dissociation energies. These values indicate that introducing the transition metals in the nitro-chelate complexes may increase their sensitivity. However, we also synthesized and characterized the nitro-tris(acetylacetonato) cobalt(III) complex. The UV/VIS and FTIR tests confirmed that the synthesized complex was Co(acac-NO2)3. The open flame test showed that this complex easily combusts when exposed to the open flame.",
publisher = "Institute of Technical Sciences of SASA",
journal = "Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia",
title = "Tris-(nitroacetylacetonato) complexes as new high-energy materials",
pages = "24-24",
url = "https://hdl.handle.net/21.15107/rcub_cer_6698"
}

Kretić, D. S., Veljković, I. S., Marković, N.,& Veljković, D.. (2022). Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia
Institute of Technical Sciences of SASA., 24-24.
https://hdl.handle.net/21.15107/rcub_cer_6698

Kretić DS, Veljković IS, Marković N, Veljković D. Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia. 2022;:24-24.
https://hdl.handle.net/21.15107/rcub_cer_6698 .

Kretić, Danijela S., Veljković, Ivana S., Marković, Nikola, Veljković, Dušan, "Tris-(nitroacetylacetonato) complexes as new high-energy materials" in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia (2022):24-24,
https://hdl.handle.net/21.15107/rcub_cer_6698 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6699
AB  - We calculated the molecular electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for several nitro-tris(acetylacetonato) complexes in order to investigate their energetic properties. The results show good agreement between bond dissociation energies calculated for the weakest C-NO2 bonds and a slightly positive electrostatic potential above the observed C-NO2 bonds. The bond dissociation energies for studied complexes are close to the BDE value calculated for the 1,3,5-triamino-2,4,6-trinitrobenzene classified as a significant low-sensitive explosive. We also noticed that the metal ion replacement may be used for fine-tuning of the electrostatic potential above the middle regions of the nitro-chelate rings. However, the presented results show that these compounds have moderate sensitivity, and that the positive electrostatic potential above the central area of the nitro-chelate rings could be used for the assessment of detonation properties of chelate energetic molecules.
PB  - Belgrade : Serbian Chemical Society
C3  - 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
T1  - The chelate complexes as an improved high-energy compounds
SP  - 135
EP  - 135
UR  - https://hdl.handle.net/21.15107/rcub_cer_6699
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan",
year = "2022",
abstract = "We calculated the molecular electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for several nitro-tris(acetylacetonato) complexes in order to investigate their energetic properties. The results show good agreement between bond dissociation energies calculated for the weakest C-NO2 bonds and a slightly positive electrostatic potential above the observed C-NO2 bonds. The bond dissociation energies for studied complexes are close to the BDE value calculated for the 1,3,5-triamino-2,4,6-trinitrobenzene classified as a significant low-sensitive explosive. We also noticed that the metal ion replacement may be used for fine-tuning of the electrostatic potential above the middle regions of the nitro-chelate rings. However, the presented results show that these compounds have moderate sensitivity, and that the positive electrostatic potential above the central area of the nitro-chelate rings could be used for the assessment of detonation properties of chelate energetic molecules.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia",
title = "The chelate complexes as an improved high-energy compounds",
pages = "135-135",
url = "https://hdl.handle.net/21.15107/rcub_cer_6699"
}

Kretić, D. S., Veljković, I. S.,& Veljković, D.. (2022). The chelate complexes as an improved high-energy compounds. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
Belgrade : Serbian Chemical Society., 135-135.
https://hdl.handle.net/21.15107/rcub_cer_6699

Kretić DS, Veljković IS, Veljković D. The chelate complexes as an improved high-energy compounds. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia. 2022;:135-135.
https://hdl.handle.net/21.15107/rcub_cer_6699 .

Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan, "The chelate complexes as an improved high-energy compounds" in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia (2022):135-135,
https://hdl.handle.net/21.15107/rcub_cer_6699 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6700
AB  - In this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue.
PB  - Belgrade : Serbian Chemical Society
C3  - 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
T1  - Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules
SP  - 136
EP  - 136
UR  - https://hdl.handle.net/21.15107/rcub_cer_6700
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Veljković, Dušan",
year = "2022",
abstract = "In this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia",
title = "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules",
pages = "136-136",
url = "https://hdl.handle.net/21.15107/rcub_cer_6700"
}

Đunović, A. B., Veljković, I. S.,& Veljković, D.. (2022). Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
Belgrade : Serbian Chemical Society., 136-136.
https://hdl.handle.net/21.15107/rcub_cer_6700

Đunović AB, Veljković IS, Veljković D. Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia. 2022;:136-136.
https://hdl.handle.net/21.15107/rcub_cer_6700 .

Đunović, Aleksandra B., Veljković, Ivana S., Veljković, Dušan, "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules" in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia (2022):136-136,
https://hdl.handle.net/21.15107/rcub_cer_6700 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Ðunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4767
AB  - The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.
PB  - MDPI
T2  - Molecules
T1  - Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes
VL  - 26
IS  - 18
SP  - 5438
DO  - 10.3390/molecules26185438
ER  - 

@article{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Ðunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
abstract = "The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.",
publisher = "MDPI",
journal = "Molecules",
title = "Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes",
volume = "26",
number = "18",
pages = "5438",
doi = "10.3390/molecules26185438"
}

Kretić, D. S., Veljković, I. S., Ðunović, A. B.,& Veljković, D. Ž.. (2021). Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes. in Molecules
MDPI., 26(18), 5438.
https://doi.org/10.3390/molecules26185438

Kretić DS, Veljković IS, Ðunović AB, Veljković DŽ. Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes. in Molecules. 2021;26(18):5438.
doi:10.3390/molecules26185438 .

Kretić, Danijela S., Veljković, Ivana S., Ðunović, Aleksandra B., Veljković, Dušan Ž., "Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes" in Molecules, 26, no. 18 (2021):5438,
https://doi.org/10.3390/molecules26185438 . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4774
AB  - Positive values of electrostatic potentials above the central regions of the molecular surface are strongly related to the high sensitivities of highly energetic molecules. The influence of aromatic system size on the positive values of electrostatic potentials and bond dissociation energies of C–NO2 bonds was studied by Density Functional Theory (DFT) calculations on a series of polycyclic nitroaromatic molecules. Calculations performed at PBE/6-311G** level showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of selected energetic molecules decrease from 32.78 kcal mol−1 (1,2,4,5-tetranitrobenzene) to 15.28 kcal mol−1 (2,3,9,10-tetranitropentacene) leading to the decrease in the sensitivities of these molecules towards detonation. Results of the analysis of electrostatic potential maps were in agreement with the trends in bond dissociation energies calculated for C–NO2 bonds of studied nitroaromatic molecules. Bond dissociation energies values indicate that the C–NO2 bond in the molecule of 1,2,4,5-tetranitrobenzene (56.72 kcal mol−1) is weaker compared to the nitroaromatic molecules with the additional condensed aromatic rings and with a similar arrangement of –NO2 groups (59.75 kcal mol−1 in the case of 2,3,9,10-tetranitropentacene). The influence of the mutual arrangement of –NO2 groups on the sensitivity of nitroaromatic molecules was also analyzed. Results obtained within this study could be of great importance for the development of new classes of highly energetic molecules with lower sensitivity towards detonation.
PB  - Royal Society  of Chemistry
T2  - RSC Advances
T1  - How aromatic system size affects the sensitivities of highly energetic molecules?
IS  - 11
SP  - 31933
EP  - 31940
DO  - 10.1039/d1ra06482g
ER  - 

@article{
author = "Veljković, Ivana S. and Radovanović, Jelena and Veljković, Dušan Ž.",
year = "2021",
abstract = "Positive values of electrostatic potentials above the central regions of the molecular surface are strongly related to the high sensitivities of highly energetic molecules. The influence of aromatic system size on the positive values of electrostatic potentials and bond dissociation energies of C–NO2 bonds was studied by Density Functional Theory (DFT) calculations on a series of polycyclic nitroaromatic molecules. Calculations performed at PBE/6-311G** level showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of selected energetic molecules decrease from 32.78 kcal mol−1 (1,2,4,5-tetranitrobenzene) to 15.28 kcal mol−1 (2,3,9,10-tetranitropentacene) leading to the decrease in the sensitivities of these molecules towards detonation. Results of the analysis of electrostatic potential maps were in agreement with the trends in bond dissociation energies calculated for C–NO2 bonds of studied nitroaromatic molecules. Bond dissociation energies values indicate that the C–NO2 bond in the molecule of 1,2,4,5-tetranitrobenzene (56.72 kcal mol−1) is weaker compared to the nitroaromatic molecules with the additional condensed aromatic rings and with a similar arrangement of –NO2 groups (59.75 kcal mol−1 in the case of 2,3,9,10-tetranitropentacene). The influence of the mutual arrangement of –NO2 groups on the sensitivity of nitroaromatic molecules was also analyzed. Results obtained within this study could be of great importance for the development of new classes of highly energetic molecules with lower sensitivity towards detonation.",
publisher = "Royal Society  of Chemistry",
journal = "RSC Advances",
title = "How aromatic system size affects the sensitivities of highly energetic molecules?",
number = "11",
pages = "31933-31940",
doi = "10.1039/d1ra06482g"
}

Veljković, I. S., Radovanović, J.,& Veljković, D. Ž.. (2021). How aromatic system size affects the sensitivities of highly energetic molecules?. in RSC Advances
Royal Society  of Chemistry.(11), 31933-31940.
https://doi.org/10.1039/d1ra06482g

Veljković IS, Radovanović J, Veljković DŽ. How aromatic system size affects the sensitivities of highly energetic molecules?. in RSC Advances. 2021;(11):31933-31940.
doi:10.1039/d1ra06482g .

Veljković, Ivana S., Radovanović, Jelena, Veljković, Dušan Ž., "How aromatic system size affects the sensitivities of highly energetic molecules?" in RSC Advances, no. 11 (2021):31933-31940,
https://doi.org/10.1039/d1ra06482g . .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Malenov, Dušan P.
AU  - Veljković, Ivana S.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5348
AB  - У овом раду смо испитивали утицај нековалентних интеракција на електростатичке потенцијале и осетљивост ка детонацији одабраних високоенергетских молекула. Резултати прорачуна рађених на M06/cc-PVDZ нивоу су показали да водоничне везе значајно утичу на вредности електростатичког потенцијала и осетљивост ка детонацији високоенергетских молекула. У случајевима када високоенергетски молекул игра улогу акцептора водоника, вредности електростатичког потенцијала изнад центара високоенергетских молекула се смањују за 20-25%. Ово даје могућност за коришћење водоничног везивања за модификовање осетљивости високоенергетских молекула.
AB  - In this work we studied influence of non-covalent interactions on the electrostatic potentials and  impact sensitivity of selected high energetic molecules (HEM). Study was performed using quantum  chemical calculations on model systems and crystal structures of selected HEMs. Results of M06/cc-PVDZ calculations showed that hydrogen bonding significantly affects electrostatic  potential values and impact sensitivities of HEMs. In cases in which HEM molecules act as  hydrogen atom acceptors, electrostatic potential values in the centers of HEM molecules decreases  by 20-25%. This gives opportunity for modification of impact sensitivities of HEM molecules.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva
T1  - Улога нековалентних интеракција у модификовању особина високоенергетских  материјала
T1  - Role of non-covalent interactions in modification of properties of high energetic materials
SP  - 98
EP  - 98
UR  - https://hdl.handle.net/21.15107/rcub_cer_5348
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Malenov, Dušan P. and Veljković, Ivana S. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2021",
abstract = "У овом раду смо испитивали утицај нековалентних интеракција на електростатичке потенцијале и осетљивост ка детонацији одабраних високоенергетских молекула. Резултати прорачуна рађених на M06/cc-PVDZ нивоу су показали да водоничне везе значајно утичу на вредности електростатичког потенцијала и осетљивост ка детонацији високоенергетских молекула. У случајевима када високоенергетски молекул игра улогу акцептора водоника, вредности електростатичког потенцијала изнад центара високоенергетских молекула се смањују за 20-25%. Ово даје могућност за коришћење водоничног везивања за модификовање осетљивости високоенергетских молекула., In this work we studied influence of non-covalent interactions on the electrostatic potentials and  impact sensitivity of selected high energetic molecules (HEM). Study was performed using quantum  chemical calculations on model systems and crystal structures of selected HEMs. Results of M06/cc-PVDZ calculations showed that hydrogen bonding significantly affects electrostatic  potential values and impact sensitivities of HEMs. In cases in which HEM molecules act as  hydrogen atom acceptors, electrostatic potential values in the centers of HEM molecules decreases  by 20-25%. This gives opportunity for modification of impact sensitivities of HEM molecules.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva",
title = "Улога нековалентних интеракција у модификовању особина високоенергетских  материјала, Role of non-covalent interactions in modification of properties of high energetic materials",
pages = "98-98",
url = "https://hdl.handle.net/21.15107/rcub_cer_5348"
}

Veljković, D. Ž., Kretić, D. S., Malenov, D. P., Veljković, I. S., Ninković, D. B.,& Zarić, S. D.. (2021). Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva
Belgrade : Serbian Chemical Society., 98-98.
https://hdl.handle.net/21.15107/rcub_cer_5348

Veljković DŽ, Kretić DS, Malenov DP, Veljković IS, Ninković DB, Zarić SD. Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva. 2021;:98-98.
https://hdl.handle.net/21.15107/rcub_cer_5348 .

Veljković, Dušan Ž., Kretić, Danijela S., Malenov, Dušan P., Veljković, Ivana S., Ninković, Dragan B., Zarić, Snežana D., "Улога нековалентних интеракција у модификовању особина високоенергетских  материјала" in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva (2021):98-98,
https://hdl.handle.net/21.15107/rcub_cer_5348 .