TY  - CONF
AU  - Lazić, Anita
AU  - Lađarević, Jelena
AU  - Mašulović, Aleksandra
AU  - Gak Simić, Kristina
AU  - Matović, Luka
AU  - Đorđević, Ivana
AU  - Trišović, Nemanja
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7402
AB  - A convenient and efficient approach toward the synthesis of six 3-(4-substituted benzyl)-6,7-benzo-1,3-diazaspiro[4.5]decane-2,4-diones (1‒6) by Bucherer-Bergs reaction and further alkylation at position 3 of the hydantoin ring is reported. Further, their chemical structure was confirmed by melting points, elemental analysis, FT-IR, NMR and UV–Vis spectroscopic methods. To gain an insight into interactions which the investigated spirohydantoins establish with their environment, their absorption spectra were recorded in selected solvents of different polarity and the solvent effects on the UV-Vis absorption band positions, intensity and shape, were discussed. Substiuent effects on the solvatochromism of compounds 1−6 were analyzed using the Hammett's equation. Considering the broad applications of hydantoin derivatives, as well as the fact that their relative importance may increase in the future, results obtained in this study serve as a basis for further investigations.
PB  - Szeged : University of Szeged
C3  - Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023
T1  - Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone
SP  - 202
EP  - 206
UR  - https://hdl.handle.net/21.15107/rcub_cer_7402
ER  - 

@conference{
author = "Lazić, Anita and Lađarević, Jelena and Mašulović, Aleksandra and Gak Simić, Kristina and Matović, Luka and Đorđević, Ivana and Trišović, Nemanja",
year = "2023",
abstract = "A convenient and efficient approach toward the synthesis of six 3-(4-substituted benzyl)-6,7-benzo-1,3-diazaspiro[4.5]decane-2,4-diones (1‒6) by Bucherer-Bergs reaction and further alkylation at position 3 of the hydantoin ring is reported. Further, their chemical structure was confirmed by melting points, elemental analysis, FT-IR, NMR and UV–Vis spectroscopic methods. To gain an insight into interactions which the investigated spirohydantoins establish with their environment, their absorption spectra were recorded in selected solvents of different polarity and the solvent effects on the UV-Vis absorption band positions, intensity and shape, were discussed. Substiuent effects on the solvatochromism of compounds 1−6 were analyzed using the Hammett's equation. Considering the broad applications of hydantoin derivatives, as well as the fact that their relative importance may increase in the future, results obtained in this study serve as a basis for further investigations.",
publisher = "Szeged : University of Szeged",
journal = "Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023",
title = "Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone",
pages = "202-206",
url = "https://hdl.handle.net/21.15107/rcub_cer_7402"
}

Lazić, A., Lađarević, J., Mašulović, A., Gak Simić, K., Matović, L., Đorđević, I.,& Trišović, N.. (2023). Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone. in Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023
Szeged : University of Szeged., 202-206.
https://hdl.handle.net/21.15107/rcub_cer_7402

Lazić A, Lađarević J, Mašulović A, Gak Simić K, Matović L, Đorđević I, Trišović N. Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone. in Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023. 2023;:202-206.
https://hdl.handle.net/21.15107/rcub_cer_7402 .

Lazić, Anita, Lađarević, Jelena, Mašulović, Aleksandra, Gak Simić, Kristina, Matović, Luka, Đorđević, Ivana, Trišović, Nemanja, "Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone" in Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023 (2023):202-206,
https://hdl.handle.net/21.15107/rcub_cer_7402 .

TY  - JOUR
AU  - Marković, Maja D.
AU  - Svetozarević, Milica
AU  - Panić, Vesna V.
AU  - Savić, Sanja I.
AU  - Mašulović, Aleksandra D.
AU  - Spasojević, Pavle
AU  - Pjanović, Rada
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5666
AB  - This study reports successful free radical synthesis of pH-sensitive hydrogels based on poly(methacrylic acid) (PMAA) by using new green initiation system based on vitamin C and hydrogen peroxide (VC/H2O2). The application of proposed initiation system provides many advantages, above all cost effective and eco-friendly synthesis which can be carried out under ambient conditions. The obtained PMAA hydrogels are analyzed by various technics: Differential Scanning Calorimetry, Fourier Transform Infrared spectroscopy, Scanning Electron Microscopy and by using single compression tests. In line with the intended application, PMAA hydrogels are further investigated in terms of their potential to be used for encapsulation and controlled release of active substances such as antioxidant phenolic compounds. To keep it green, the total phenolic compounds (TPC) were obtained from orange peels waste by applying ultrasonic-assisted extraction and deep eutectic solvent (DES) based on glycerol:urea:water. The TPC were successfully encapsulated into the PMAA hydrogels which were previously estimated to have the optimal mechanical and swelling properties with respect to the final application. The swelling behavior of the PMAA hydrogels and controlled release of the TPC were tested as a function of the various synthesis parameters in several media with different pH values. It was shown that TPC can be released in control manner in medium which simulates the environment in human intestines, finally resulting in enhanced bioavailability of TPC, reduced side effects and improved therapeutic effects.
PB  - Elsevier B.V.
T2  - Chemical Engineering Journal
T1  - Novel eco-friendly initiation system based on vitamin C for energy efficient synthesis of PMAA hydrogel used for delivery of phenolic compounds
VL  - 459
SP  - 141580
DO  - 10.1016/j.cej.2023.141580
ER  - 

@article{
author = "Marković, Maja D. and Svetozarević, Milica and Panić, Vesna V. and Savić, Sanja I. and Mašulović, Aleksandra D. and Spasojević, Pavle and Pjanović, Rada",
year = "2023",
abstract = "This study reports successful free radical synthesis of pH-sensitive hydrogels based on poly(methacrylic acid) (PMAA) by using new green initiation system based on vitamin C and hydrogen peroxide (VC/H2O2). The application of proposed initiation system provides many advantages, above all cost effective and eco-friendly synthesis which can be carried out under ambient conditions. The obtained PMAA hydrogels are analyzed by various technics: Differential Scanning Calorimetry, Fourier Transform Infrared spectroscopy, Scanning Electron Microscopy and by using single compression tests. In line with the intended application, PMAA hydrogels are further investigated in terms of their potential to be used for encapsulation and controlled release of active substances such as antioxidant phenolic compounds. To keep it green, the total phenolic compounds (TPC) were obtained from orange peels waste by applying ultrasonic-assisted extraction and deep eutectic solvent (DES) based on glycerol:urea:water. The TPC were successfully encapsulated into the PMAA hydrogels which were previously estimated to have the optimal mechanical and swelling properties with respect to the final application. The swelling behavior of the PMAA hydrogels and controlled release of the TPC were tested as a function of the various synthesis parameters in several media with different pH values. It was shown that TPC can be released in control manner in medium which simulates the environment in human intestines, finally resulting in enhanced bioavailability of TPC, reduced side effects and improved therapeutic effects.",
publisher = "Elsevier B.V.",
journal = "Chemical Engineering Journal",
title = "Novel eco-friendly initiation system based on vitamin C for energy efficient synthesis of PMAA hydrogel used for delivery of phenolic compounds",
volume = "459",
pages = "141580",
doi = "10.1016/j.cej.2023.141580"
}

Marković, M. D., Svetozarević, M., Panić, V. V., Savić, S. I., Mašulović, A. D., Spasojević, P.,& Pjanović, R.. (2023). Novel eco-friendly initiation system based on vitamin C for energy efficient synthesis of PMAA hydrogel used for delivery of phenolic compounds. in Chemical Engineering Journal
Elsevier B.V.., 459, 141580.
https://doi.org/10.1016/j.cej.2023.141580

Marković MD, Svetozarević M, Panić VV, Savić SI, Mašulović AD, Spasojević P, Pjanović R. Novel eco-friendly initiation system based on vitamin C for energy efficient synthesis of PMAA hydrogel used for delivery of phenolic compounds. in Chemical Engineering Journal. 2023;459:141580.
doi:10.1016/j.cej.2023.141580 .

Marković, Maja D., Svetozarević, Milica, Panić, Vesna V., Savić, Sanja I., Mašulović, Aleksandra D., Spasojević, Pavle, Pjanović, Rada, "Novel eco-friendly initiation system based on vitamin C for energy efficient synthesis of PMAA hydrogel used for delivery of phenolic compounds" in Chemical Engineering Journal, 459 (2023):141580,
https://doi.org/10.1016/j.cej.2023.141580 . .

TY  - JOUR
AU  - Lović, Jelena
AU  - Mašulović, Aleksandra
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Avramov Ivić, Milka
AU  - Mijin, Dušan
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6601
AB  - In this work, the electrooxidation ability of nine pyridones was evaluated using cyclic
(CV) and square-wave voltammetry (SWV) in Britton–Robinson (BR) aqueous buffer solutions on a
glassy carbon electrode (GC). The dependence of electrochemical activity on pyridone structure was
elucidated by means of experimentally obtained spectra and quantum chemical calculations. Firstly, it
was shown that electrochemical activity is determined by the –OH group as a substituent in position
6 of the pyridone ring. By coupling the experimentally obtained UV-Vis spectra and DFT calculations,
the most stable forms, both protonated and deprotonated, were defined. The calculated values are
consistent with the electrochemical behavior observed, indicating that the deprotonated anionic form
was the most electrochemically active. Moreover, the impact of the substituent in position 3 of the
pyridone scaffold was discussed
PB  - MDPI
T2  - Applied Sciences
T1  - Structure-Dependent Electrochemical Behavior of 2-Pyridone Derivatives: A Combined Experimental and Theoretical Study
VL  - 13
IS  - 18
SP  - 10276
EP  - 
DO  - 10.3390/ app131810276
ER  - 

@article{
author = "Lović, Jelena and Mašulović, Aleksandra and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Avramov Ivić, Milka and Mijin, Dušan",
year = "2023",
abstract = "In this work, the electrooxidation ability of nine pyridones was evaluated using cyclic
(CV) and square-wave voltammetry (SWV) in Britton–Robinson (BR) aqueous buffer solutions on a
glassy carbon electrode (GC). The dependence of electrochemical activity on pyridone structure was
elucidated by means of experimentally obtained spectra and quantum chemical calculations. Firstly, it
was shown that electrochemical activity is determined by the –OH group as a substituent in position
6 of the pyridone ring. By coupling the experimentally obtained UV-Vis spectra and DFT calculations,
the most stable forms, both protonated and deprotonated, were defined. The calculated values are
consistent with the electrochemical behavior observed, indicating that the deprotonated anionic form
was the most electrochemically active. Moreover, the impact of the substituent in position 3 of the
pyridone scaffold was discussed",
publisher = "MDPI",
journal = "Applied Sciences",
title = "Structure-Dependent Electrochemical Behavior of 2-Pyridone Derivatives: A Combined Experimental and Theoretical Study",
volume = "13",
number = "18",
pages = "10276-",
doi = "10.3390/ app131810276"
}

Lović, J., Mašulović, A., Lađarević, J., Vitnik, V., Vitnik, Ž., Avramov Ivić, M.,& Mijin, D.. (2023). Structure-Dependent Electrochemical Behavior of 2-Pyridone Derivatives: A Combined Experimental and Theoretical Study. in Applied Sciences
MDPI., 13(18), 10276-.
https://doi.org/10.3390/ app131810276

Lović J, Mašulović A, Lađarević J, Vitnik V, Vitnik Ž, Avramov Ivić M, Mijin D. Structure-Dependent Electrochemical Behavior of 2-Pyridone Derivatives: A Combined Experimental and Theoretical Study. in Applied Sciences. 2023;13(18):10276-.
doi:10.3390/ app131810276 .

Lović, Jelena, Mašulović, Aleksandra, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Avramov Ivić, Milka, Mijin, Dušan, "Structure-Dependent Electrochemical Behavior of 2-Pyridone Derivatives: A Combined Experimental and Theoretical Study" in Applied Sciences, 13, no. 18 (2023):10276-,
https://doi.org/10.3390/ app131810276 . .

TY  - DATA
AU  - Mašulović, Aleksandra D.
AU  - Lađarević, Jelena M.
AU  - Radovanović, Lidija D.
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Rogan, Jelena R.
AU  - Mijin, Dušan
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4508
AB  - Fig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry forms of compound 2 without (2a, 2b, 2c) and with water molecules (2d, 2e, 2f). Table S2 Optimized geometry forms of compound 2·4H2O in comparison with experimental data. Fig. S3 NBO charges of 1a and 1b forms of the compound 1. Table S3 NBO charge of 1a and 1b forms of the compound 1. Fig. S4 The structural segment of 1·2H2O containing water molecule W2. Fig. S5 The structural segment of 2·4H2O containing interlayer water molecule W4. Fig. S6 Hirshfeld surface analysis of 1 without (a) and with (b) zwitterion-water interactions included. Fig. S7 Hirshfeld surface analysis of 2 without (a) and with (b) zwitterion-water interactions included. Fig. S8 Comparable PES study of 1 and 2 with biphenyl. Fig S9. Optimized geometry forms affected by crystal network of compounds 1·2H2O and 2·4H2O. Table S4 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Table S5 Optimized geometry forms of compound 2·4H2O in comparison with experimental data.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4508
ER  - 

@misc{
author = "Mašulović, Aleksandra D. and Lađarević, Jelena M. and Radovanović, Lidija D. and Vitnik, Željko and Vitnik, Vesna and Rogan, Jelena R. and Mijin, Dušan",
year = "2021",
abstract = "Fig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry forms of compound 2 without (2a, 2b, 2c) and with water molecules (2d, 2e, 2f). Table S2 Optimized geometry forms of compound 2·4H2O in comparison with experimental data. Fig. S3 NBO charges of 1a and 1b forms of the compound 1. Table S3 NBO charge of 1a and 1b forms of the compound 1. Fig. S4 The structural segment of 1·2H2O containing water molecule W2. Fig. S5 The structural segment of 2·4H2O containing interlayer water molecule W4. Fig. S6 Hirshfeld surface analysis of 1 without (a) and with (b) zwitterion-water interactions included. Fig. S7 Hirshfeld surface analysis of 2 without (a) and with (b) zwitterion-water interactions included. Fig. S8 Comparable PES study of 1 and 2 with biphenyl. Fig S9. Optimized geometry forms affected by crystal network of compounds 1·2H2O and 2·4H2O. Table S4 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Table S5 Optimized geometry forms of compound 2·4H2O in comparison with experimental data.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4508"
}

Mašulović, A. D., Lađarević, J. M., Radovanović, L. D., Vitnik, Ž., Vitnik, V., Rogan, J. R.,& Mijin, D.. (2021). Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates". in Journal of Molecular Structure
Elsevier..
https://hdl.handle.net/21.15107/rcub_cer_4508

Mašulović AD, Lađarević JM, Radovanović LD, Vitnik Ž, Vitnik V, Rogan JR, Mijin D. Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates". in Journal of Molecular Structure. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4508 .

Mašulović, Aleksandra D., Lađarević, Jelena M., Radovanović, Lidija D., Vitnik, Željko, Vitnik, Vesna, Rogan, Jelena R., Mijin, Dušan, "Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"" in Journal of Molecular Structure (2021),
https://hdl.handle.net/21.15107/rcub_cer_4508 .

TY  - JOUR
AU  - Mašulović, Aleksandra D.
AU  - Lađarević, Jelena M.
AU  - Radovanović, Lidija D.
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Rogan, Jelena R.
AU  - Mijin, Dušan
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4507
AB  - Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2), have been synthesized and their crystal structures have been determined. The compounds crystalize in hydrated zwitterionic forms with either two (1•2H2O) or four (2•4H2O) water molecules. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water molecules incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermolecular interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quantitative evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole–dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot analysis. The comparative studies between experimental and calculated (DFT) data of molecules 1•H2O and 2•4H2O for systems of different complexity are performed. Furthermore, correlations of experimental and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Charge assisted assembly of zwitterionic pyridone hydrates
VL  - 1237
SP  - 130419
DO  - 10.1016/j.molstruc.2021.130419
ER  - 

@article{
author = "Mašulović, Aleksandra D. and Lađarević, Jelena M. and Radovanović, Lidija D. and Vitnik, Željko and Vitnik, Vesna and Rogan, Jelena R. and Mijin, Dušan",
year = "2021",
abstract = "Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2), have been synthesized and their crystal structures have been determined. The compounds crystalize in hydrated zwitterionic forms with either two (1•2H2O) or four (2•4H2O) water molecules. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water molecules incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermolecular interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quantitative evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole–dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot analysis. The comparative studies between experimental and calculated (DFT) data of molecules 1•H2O and 2•4H2O for systems of different complexity are performed. Furthermore, correlations of experimental and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Charge assisted assembly of zwitterionic pyridone hydrates",
volume = "1237",
pages = "130419",
doi = "10.1016/j.molstruc.2021.130419"
}

Mašulović, A. D., Lađarević, J. M., Radovanović, L. D., Vitnik, Ž., Vitnik, V., Rogan, J. R.,& Mijin, D.. (2021). Charge assisted assembly of zwitterionic pyridone hydrates. in Journal of Molecular Structure
Elsevier., 1237, 130419.
https://doi.org/10.1016/j.molstruc.2021.130419

Mašulović AD, Lađarević JM, Radovanović LD, Vitnik Ž, Vitnik V, Rogan JR, Mijin D. Charge assisted assembly of zwitterionic pyridone hydrates. in Journal of Molecular Structure. 2021;1237:130419.
doi:10.1016/j.molstruc.2021.130419 .

Mašulović, Aleksandra D., Lađarević, Jelena M., Radovanović, Lidija D., Vitnik, Željko, Vitnik, Vesna, Rogan, Jelena R., Mijin, Dušan, "Charge assisted assembly of zwitterionic pyridone hydrates" in Journal of Molecular Structure, 1237 (2021):130419,
https://doi.org/10.1016/j.molstruc.2021.130419 . .

TY  - JOUR
AU  - Mašulović, Aleksandra D.
AU  - Lađarević, Jelena M.
AU  - Radovanović, Lidija D.
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Rogan, Jelena R.
AU  - Mijin, Dušan
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4506
AB  - Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2), have been synthesized and their crystal structures have been determined. The compounds crystalize in hydrated zwitterionic forms with either two (1•2H2O) or four (2•4H2O) water molecules. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water molecules incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermolecular interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quantitative evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole–dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot analysis. The comparative studies between experimental and calculated (DFT) data of molecules 1•H2O and 2•4H2O for systems of different complexity are performed. Furthermore, correlations of experimental and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Charge assisted assembly of zwitterionic pyridone hydrates
VL  - 1237
SP  - 130419
DO  - 10.1016/j.molstruc.2021.130419
ER  - 

@article{
author = "Mašulović, Aleksandra D. and Lađarević, Jelena M. and Radovanović, Lidija D. and Vitnik, Željko and Vitnik, Vesna and Rogan, Jelena R. and Mijin, Dušan",
year = "2021",
abstract = "Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2), have been synthesized and their crystal structures have been determined. The compounds crystalize in hydrated zwitterionic forms with either two (1•2H2O) or four (2•4H2O) water molecules. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water molecules incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermolecular interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quantitative evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole–dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot analysis. The comparative studies between experimental and calculated (DFT) data of molecules 1•H2O and 2•4H2O for systems of different complexity are performed. Furthermore, correlations of experimental and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Charge assisted assembly of zwitterionic pyridone hydrates",
volume = "1237",
pages = "130419",
doi = "10.1016/j.molstruc.2021.130419"
}

Mašulović, A. D., Lađarević, J. M., Radovanović, L. D., Vitnik, Ž., Vitnik, V., Rogan, J. R.,& Mijin, D.. (2021). Charge assisted assembly of zwitterionic pyridone hydrates. in Journal of Molecular Structure
Elsevier., 1237, 130419.
https://doi.org/10.1016/j.molstruc.2021.130419

Mašulović AD, Lađarević JM, Radovanović LD, Vitnik Ž, Vitnik V, Rogan JR, Mijin D. Charge assisted assembly of zwitterionic pyridone hydrates. in Journal of Molecular Structure. 2021;1237:130419.
doi:10.1016/j.molstruc.2021.130419 .

Mašulović, Aleksandra D., Lađarević, Jelena M., Radovanović, Lidija D., Vitnik, Željko, Vitnik, Vesna, Rogan, Jelena R., Mijin, Dušan, "Charge assisted assembly of zwitterionic pyridone hydrates" in Journal of Molecular Structure, 1237 (2021):130419,
https://doi.org/10.1016/j.molstruc.2021.130419 . .