TY  - DATA
AU  - Adejumo, Temiloluwa T.
AU  - Danopoulou, Marianna
AU  - Zorba, Leandros P.
AU  - Pevec, Andrej
AU  - Zlatar, Matija
AU  - Radanović, Dušanka
AU  - Savić, Milica
AU  - Gruden, Maja
AU  - Anđelković, Katarina
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
AU  - Vougioukalakis, Georgios C.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7527
AB  - Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.
AB  - The structural parameters, the selected bond lengths and angles and the raw data of the IR and NMR spectra for complexes 3 and 4 and their corresponding ligands. Additional computational results. Cartesian coordinates of all DFT optimized structures.
PB  - Wiley
T2  - European Journal of Inorganic Chemistry
T1  - Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"
DO  - 10.1002/ejic.202300193
ER  - 

@misc{
author = "Adejumo, Temiloluwa T. and Danopoulou, Marianna and Zorba, Leandros P. and Pevec, Andrej and Zlatar, Matija and Radanović, Dušanka and Savić, Milica and Gruden, Maja and Anđelković, Katarina and Turel, Iztok and Čobeljić, Božidar and Vougioukalakis, Georgios C.",
year = "2023",
abstract = "Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity., The structural parameters, the selected bond lengths and angles and the raw data of the IR and NMR spectra for complexes 3 and 4 and their corresponding ligands. Additional computational results. Cartesian coordinates of all DFT optimized structures.",
publisher = "Wiley",
journal = "European Journal of Inorganic Chemistry",
title = "Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"",
doi = "10.1002/ejic.202300193"
}

Adejumo, T. T., Danopoulou, M., Zorba, L. P., Pevec, A., Zlatar, M., Radanović, D., Savić, M., Gruden, M., Anđelković, K., Turel, I., Čobeljić, B.,& Vougioukalakis, G. C.. (2023). Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes". in European Journal of Inorganic Chemistry
Wiley..
https://doi.org/10.1002/ejic.202300193

Adejumo TT, Danopoulou M, Zorba LP, Pevec A, Zlatar M, Radanović D, Savić M, Gruden M, Anđelković K, Turel I, Čobeljić B, Vougioukalakis GC. Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes". in European Journal of Inorganic Chemistry. 2023;.
doi:10.1002/ejic.202300193 .

Adejumo, Temiloluwa T., Danopoulou, Marianna, Zorba, Leandros P., Pevec, Andrej, Zlatar, Matija, Radanović, Dušanka, Savić, Milica, Gruden, Maja, Anđelković, Katarina, Turel, Iztok, Čobeljić, Božidar, Vougioukalakis, Georgios C., "Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"" in European Journal of Inorganic Chemistry (2023),
https://doi.org/10.1002/ejic.202300193 . .

TY  - JOUR
AU  - Adejumo, Temiloluwa T.
AU  - Danopoulou, Marianna
AU  - Zorba, Leandros P.
AU  - Pevec, Andrej
AU  - Zlatar, Matija
AU  - Radanović, Dušanka
AU  - Savić, Milica
AU  - Gruden, Maja
AU  - Anđelković, Katarina
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
AU  - Vougioukalakis, Georgios C.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6545
AB  - Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.
PB  - Wiley
T2  - European Journal of Inorganic Chemistry
T1  - Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes
VL  - 26
IS  - 33
SP  - e202300193
DO  - 10.1002/ejic.202300193
ER  - 

@article{
author = "Adejumo, Temiloluwa T. and Danopoulou, Marianna and Zorba, Leandros P. and Pevec, Andrej and Zlatar, Matija and Radanović, Dušanka and Savić, Milica and Gruden, Maja and Anđelković, Katarina and Turel, Iztok and Čobeljić, Božidar and Vougioukalakis, Georgios C.",
year = "2023",
abstract = "Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.",
publisher = "Wiley",
journal = "European Journal of Inorganic Chemistry",
title = "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes",
volume = "26",
number = "33",
pages = "e202300193",
doi = "10.1002/ejic.202300193"
}

Adejumo, T. T., Danopoulou, M., Zorba, L. P., Pevec, A., Zlatar, M., Radanović, D., Savić, M., Gruden, M., Anđelković, K., Turel, I., Čobeljić, B.,& Vougioukalakis, G. C.. (2023). Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes. in European Journal of Inorganic Chemistry
Wiley., 26(33), e202300193.
https://doi.org/10.1002/ejic.202300193

Adejumo TT, Danopoulou M, Zorba LP, Pevec A, Zlatar M, Radanović D, Savić M, Gruden M, Anđelković K, Turel I, Čobeljić B, Vougioukalakis GC. Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes. in European Journal of Inorganic Chemistry. 2023;26(33):e202300193.
doi:10.1002/ejic.202300193 .

Adejumo, Temiloluwa T., Danopoulou, Marianna, Zorba, Leandros P., Pevec, Andrej, Zlatar, Matija, Radanović, Dušanka, Savić, Milica, Gruden, Maja, Anđelković, Katarina, Turel, Iztok, Čobeljić, Božidar, Vougioukalakis, Georgios C., "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes" in European Journal of Inorganic Chemistry, 26, no. 33 (2023):e202300193,
https://doi.org/10.1002/ejic.202300193 . .

TY  - JOUR
AU  - Adejumo, Temiloluwa T.
AU  - Danopoulou, Marianna
AU  - Zorba, Leandros P.
AU  - Pevec, Andrej
AU  - Zlatar, Matija
AU  - Radanović, Dušanka
AU  - Savić, Milica
AU  - Gruden, Maja
AU  - Anđelković, Katarina
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
AU  - Vougioukalakis, Georgios C.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7293
AB  - Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.
PB  - Wiley
T2  - European Journal of Inorganic Chemistry
T1  - Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes
VL  - 26
IS  - 33
SP  - e202300193
DO  - 10.1002/ejic.202300193
ER  - 

@article{
author = "Adejumo, Temiloluwa T. and Danopoulou, Marianna and Zorba, Leandros P. and Pevec, Andrej and Zlatar, Matija and Radanović, Dušanka and Savić, Milica and Gruden, Maja and Anđelković, Katarina and Turel, Iztok and Čobeljić, Božidar and Vougioukalakis, Georgios C.",
year = "2023",
abstract = "Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.",
publisher = "Wiley",
journal = "European Journal of Inorganic Chemistry",
title = "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes",
volume = "26",
number = "33",
pages = "e202300193",
doi = "10.1002/ejic.202300193"
}

Adejumo, T. T., Danopoulou, M., Zorba, L. P., Pevec, A., Zlatar, M., Radanović, D., Savić, M., Gruden, M., Anđelković, K., Turel, I., Čobeljić, B.,& Vougioukalakis, G. C.. (2023). Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes. in European Journal of Inorganic Chemistry
Wiley., 26(33), e202300193.
https://doi.org/10.1002/ejic.202300193

Adejumo TT, Danopoulou M, Zorba LP, Pevec A, Zlatar M, Radanović D, Savić M, Gruden M, Anđelković K, Turel I, Čobeljić B, Vougioukalakis GC. Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes. in European Journal of Inorganic Chemistry. 2023;26(33):e202300193.
doi:10.1002/ejic.202300193 .

Adejumo, Temiloluwa T., Danopoulou, Marianna, Zorba, Leandros P., Pevec, Andrej, Zlatar, Matija, Radanović, Dušanka, Savić, Milica, Gruden, Maja, Anđelković, Katarina, Turel, Iztok, Čobeljić, Božidar, Vougioukalakis, Georgios C., "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes" in European Journal of Inorganic Chemistry, 26, no. 33 (2023):e202300193,
https://doi.org/10.1002/ejic.202300193 . .

TY  - CONF
AU  - Adejumo, Temiloluwa T.
AU  - Radanović, Dušanka
AU  - Zlatar, Matija
AU  - Gruden, Maja
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6730
AB  - The Mn(II) complex was synthesized by the reaction of N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride, HL1Cl (0.25 mmol), and MnCl2‧4H2O (0.25 mmol) in methanol. After complete dissolution of Mn(II) salt, NaN3 (1 mmol) was added. The mixture was stirred for 2 h at 60 °C. After slow evaporation of solvent in refrigerator for 14 days, pale orange crystals were obtained. The complex was characterized via elemental analysis, IR spectroscopy and X-Ray. Density functional theory (DFT) calculations at ZORA-M06-2X/TZP level of theory revealed weak ferromagnetic interactions between Mn(II) centers.
PB  - Belgrade : Serbian Crystallographic Society
C3  - 27th conference of the Serbian crystallographic society - abstracts, Kragujevac, Serbia / XXVII конференција Српског кристалографског друштва - изводи радова, Крагујевац
T1  - Synthesis, characterization and DFT calculations of dinuclear schiff base Mn(II) complex
T1  - Синтеза, карактеризација и DFT прорачуни бинуклеарног комплекса Mn(II) са шифовим базама
SP  - 26
EP  - 27
UR  - https://hdl.handle.net/21.15107/rcub_cer_6730
ER  - 

@conference{
author = "Adejumo, Temiloluwa T. and Radanović, Dušanka and Zlatar, Matija and Gruden, Maja and Anđelković, Katarina and Čobeljić, Božidar",
year = "2021",
abstract = "The Mn(II) complex was synthesized by the reaction of N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride, HL1Cl (0.25 mmol), and MnCl2‧4H2O (0.25 mmol) in methanol. After complete dissolution of Mn(II) salt, NaN3 (1 mmol) was added. The mixture was stirred for 2 h at 60 °C. After slow evaporation of solvent in refrigerator for 14 days, pale orange crystals were obtained. The complex was characterized via elemental analysis, IR spectroscopy and X-Ray. Density functional theory (DFT) calculations at ZORA-M06-2X/TZP level of theory revealed weak ferromagnetic interactions between Mn(II) centers.",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "27th conference of the Serbian crystallographic society - abstracts, Kragujevac, Serbia / XXVII конференција Српског кристалографског друштва - изводи радова, Крагујевац",
title = "Synthesis, characterization and DFT calculations of dinuclear schiff base Mn(II) complex, Синтеза, карактеризација и DFT прорачуни бинуклеарног комплекса Mn(II) са шифовим базама",
pages = "26-27",
url = "https://hdl.handle.net/21.15107/rcub_cer_6730"
}

Adejumo, T. T., Radanović, D., Zlatar, M., Gruden, M., Anđelković, K.,& Čobeljić, B.. (2021). Synthesis, characterization and DFT calculations of dinuclear schiff base Mn(II) complex. in 27th conference of the Serbian crystallographic society - abstracts, Kragujevac, Serbia / XXVII конференција Српског кристалографског друштва - изводи радова, Крагујевац
Belgrade : Serbian Crystallographic Society., 26-27.
https://hdl.handle.net/21.15107/rcub_cer_6730

Adejumo TT, Radanović D, Zlatar M, Gruden M, Anđelković K, Čobeljić B. Synthesis, characterization and DFT calculations of dinuclear schiff base Mn(II) complex. in 27th conference of the Serbian crystallographic society - abstracts, Kragujevac, Serbia / XXVII конференција Српског кристалографског друштва - изводи радова, Крагујевац. 2021;:26-27.
https://hdl.handle.net/21.15107/rcub_cer_6730 .

Adejumo, Temiloluwa T., Radanović, Dušanka, Zlatar, Matija, Gruden, Maja, Anđelković, Katarina, Čobeljić, Božidar, "Synthesis, characterization and DFT calculations of dinuclear schiff base Mn(II) complex" in 27th conference of the Serbian crystallographic society - abstracts, Kragujevac, Serbia / XXVII конференција Српског кристалографског друштва - изводи радова, Крагујевац (2021):26-27,
https://hdl.handle.net/21.15107/rcub_cer_6730 .

TY  - JOUR
AU  - Adejumo, Temiloluwa T.
AU  - Tzouras, Nikolaos V.
AU  - Zorba, Leandros P.
AU  - Radanović, Dušanka
AU  - Pevec, Andrej
AU  - Grubišić, Sonja
AU  - Mitić, Dragana
AU  - Anđelković, Katarina
AU  - Vougioukalakis, Georgios C.
AU  - Čobeljić, Božidar
AU  - Turel, Iztok
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3711
AB  - Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has been computed at the density functional theory (DFT)/B3LYP/6–31G level of theory, while the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO and LUMO) energies were calculated within the time-dependent density functional theory (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G(d,p) levels of theory. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, such as chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated. The energetic behavior of the investigated compounds (1 and 2) has been examined in gas phase and solvent media using the polarizable continuum model. For comparison reasons, the same calculations have been performed for recently synthesized [ZnL3(NCS)2] complex 3. DFT results show that compound 1 has the smaller frontier orbital gap so, it is more polarizable and is associated with a higher chemical reactivity, low kinetic stability and is termed as soft molecule.
PB  - MDPI
T2  - Molecules
T1  - Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes
VL  - 25
IS  - 18
SP  - 4043
DO  - 10.3390/molecules25184043
ER  - 

@article{
author = "Adejumo, Temiloluwa T. and Tzouras, Nikolaos V. and Zorba, Leandros P. and Radanović, Dušanka and Pevec, Andrej and Grubišić, Sonja and Mitić, Dragana and Anđelković, Katarina and Vougioukalakis, Georgios C. and Čobeljić, Božidar and Turel, Iztok",
year = "2020",
abstract = "Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has been computed at the density functional theory (DFT)/B3LYP/6–31G level of theory, while the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO and LUMO) energies were calculated within the time-dependent density functional theory (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G(d,p) levels of theory. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, such as chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated. The energetic behavior of the investigated compounds (1 and 2) has been examined in gas phase and solvent media using the polarizable continuum model. For comparison reasons, the same calculations have been performed for recently synthesized [ZnL3(NCS)2] complex 3. DFT results show that compound 1 has the smaller frontier orbital gap so, it is more polarizable and is associated with a higher chemical reactivity, low kinetic stability and is termed as soft molecule.",
publisher = "MDPI",
journal = "Molecules",
title = "Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes",
volume = "25",
number = "18",
pages = "4043",
doi = "10.3390/molecules25184043"
}

Adejumo, T. T., Tzouras, N. V., Zorba, L. P., Radanović, D., Pevec, A., Grubišić, S., Mitić, D., Anđelković, K., Vougioukalakis, G. C., Čobeljić, B.,& Turel, I.. (2020). Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes. in Molecules
MDPI., 25(18), 4043.
https://doi.org/10.3390/molecules25184043

Adejumo TT, Tzouras NV, Zorba LP, Radanović D, Pevec A, Grubišić S, Mitić D, Anđelković K, Vougioukalakis GC, Čobeljić B, Turel I. Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes. in Molecules. 2020;25(18):4043.
doi:10.3390/molecules25184043 .

Adejumo, Temiloluwa T., Tzouras, Nikolaos V., Zorba, Leandros P., Radanović, Dušanka, Pevec, Andrej, Grubišić, Sonja, Mitić, Dragana, Anđelković, Katarina, Vougioukalakis, Georgios C., Čobeljić, Božidar, Turel, Iztok, "Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes" in Molecules, 25, no. 18 (2020):4043,
https://doi.org/10.3390/molecules25184043 . .