TY  - JOUR
AU  - Mrdan, Gorana S.
AU  - Vastag, Gyongyi Gy.
AU  - Skorić, Dusan D.
AU  - Radanović, Mirjana M.
AU  - Verbić, Tatjana Z.
AU  - Milcić, Miloš K.
AU  - Stojiljković, Ivana
AU  - Marković, Olivera S.
AU  - Matijević, Borko M.
PY  - 2021
UR  - https://omorika.sfb.bg.ac.rs/handle/123456789/1213
AB  - Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and anticancer. Most of these compounds are bis-substituted derivatives, while monothiocarbohydrazones are much less investigated. Eighteen monothiocarbohydrazones were synthesized and subjected to physicochemical characterization in order to facilitate the examination of their potential biological activity and application in future studies. The structure of synthesized derivatives was confirmed with NMR and FT-IR spectroscopy, and with elemental analysis. For one of the compounds, single-crystal X-ray diffraction analysis was performed. Specific and non-specific molecular interactions were interpreted by LSER principles, using Catalan's model. For additional information about the dominance and influence of the interactions presented, correlations with Hansen's solubility parameters were calculated. Influence of the type and position of the substituent on absorption maxima was determined with LFER (linear free-energy relationship) principles, using Hammett's equation. Acidity constants of the synthesized compounds were theoretically calculated and experimentally determined. Moreover, the excitation of a molecule by a photon of UV-Vis light was interpreted by time-dependent density functional theory (TD-DFT) calculations of UV absorption bands, and intramolecular charge transfer (ICT) was quantified by calculations of the charge transfer distances (D-CT).
T2  - Structural Chemistry
T1  - Synthesis, physicochemical characterization, and TD-DFT calculations of monothiocarbohydrazone derivatives
EP  - 1245
IS  - 3
SP  - 1231
VL  - 32
DO  - 10.1007/s11224-020-01700-y
UR  - conv_1522
ER  - 

@article{
author = "Mrdan, Gorana S. and Vastag, Gyongyi Gy. and Skorić, Dusan D. and Radanović, Mirjana M. and Verbić, Tatjana Z. and Milcić, Miloš K. and Stojiljković, Ivana and Marković, Olivera S. and Matijević, Borko M.",
year = "2021",
abstract = "Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and anticancer. Most of these compounds are bis-substituted derivatives, while monothiocarbohydrazones are much less investigated. Eighteen monothiocarbohydrazones were synthesized and subjected to physicochemical characterization in order to facilitate the examination of their potential biological activity and application in future studies. The structure of synthesized derivatives was confirmed with NMR and FT-IR spectroscopy, and with elemental analysis. For one of the compounds, single-crystal X-ray diffraction analysis was performed. Specific and non-specific molecular interactions were interpreted by LSER principles, using Catalan's model. For additional information about the dominance and influence of the interactions presented, correlations with Hansen's solubility parameters were calculated. Influence of the type and position of the substituent on absorption maxima was determined with LFER (linear free-energy relationship) principles, using Hammett's equation. Acidity constants of the synthesized compounds were theoretically calculated and experimentally determined. Moreover, the excitation of a molecule by a photon of UV-Vis light was interpreted by time-dependent density functional theory (TD-DFT) calculations of UV absorption bands, and intramolecular charge transfer (ICT) was quantified by calculations of the charge transfer distances (D-CT).",
journal = "Structural Chemistry",
title = "Synthesis, physicochemical characterization, and TD-DFT calculations of monothiocarbohydrazone derivatives",
pages = "1245-1231",
number = "3",
volume = "32",
doi = "10.1007/s11224-020-01700-y",
url = "conv_1522"
}

Mrdan, G. S., Vastag, G. Gy., Skorić, D. D., Radanović, M. M., Verbić, T. Z., Milcić, M. K., Stojiljković, I., Marković, O. S.,& Matijević, B. M.. (2021). Synthesis, physicochemical characterization, and TD-DFT calculations of monothiocarbohydrazone derivatives. in Structural Chemistry, 32(3), 1231-1245.
https://doi.org/10.1007/s11224-020-01700-y
conv_1522

Mrdan GS, Vastag GG, Skorić DD, Radanović MM, Verbić TZ, Milcić MK, Stojiljković I, Marković OS, Matijević BM. Synthesis, physicochemical characterization, and TD-DFT calculations of monothiocarbohydrazone derivatives. in Structural Chemistry. 2021;32(3):1231-1245.
doi:10.1007/s11224-020-01700-y
conv_1522 .

Mrdan, Gorana S., Vastag, Gyongyi Gy., Skorić, Dusan D., Radanović, Mirjana M., Verbić, Tatjana Z., Milcić, Miloš K., Stojiljković, Ivana, Marković, Olivera S., Matijević, Borko M., "Synthesis, physicochemical characterization, and TD-DFT calculations of monothiocarbohydrazone derivatives" in Structural Chemistry, 32, no. 3 (2021):1231-1245,
https://doi.org/10.1007/s11224-020-01700-y .,
conv_1522 .

TY  - JOUR
AU  - Mrdjan, Gorana S.
AU  - Matijević, Borko M.
AU  - Vastag, Gyongyi Gy
AU  - Božić, Aleksandra R.
AU  - Marinković, Aleksandar D.
AU  - Milcić, Miloš K.
AU  - Stojiljković, Ivana
PY  - 2020
UR  - https://omorika.sfb.bg.ac.rs/handle/123456789/1135
AB  - Carbohydrazones are compounds that are increasingly studied due to their wide potential biological activity. Monocarbohydrazones (mCHs), as one of the carbohydrazone derivatives, so far have been poorly investigated. For a more detailed study, in this paper, eighteen compounds of monocarbohydrazones (eight known and ten newly synthesized derivatives) were synthesized and characterized using NMR and IR spectroscopy. As carbohydrazones show E/Z isomerization caused by the presence of the imino group, some of the synthesized mCHs are in the form of a mixture of these two isomers. The effects of specific and nonspecific solvent-solute interactions on the UV absorption maxima shifts were evaluated using linear free energy relationships principles, i.e., using Kamlet-Taft's and Catalan's models. For more information about interactions between dissolved substance and the surrounding medium, correlations have been made with Hansen's solubility parameters. The influence of the structure on the spectral behavior of the compounds tested was interpreted using Hammett's equation. Experimentally obtained physicochemical properties of mCHs were compared to and confirmed with computational methods that included TD-DFT calculations and MP2 geometry optimizations. Graphic abstract
T2  - Chemical Papers
T1  - Synthesis, solvent interactions and computational study of monocarbohydrazones
EP  - 2674
IS  - 8
SP  - 2653
VL  - 74
DO  - 10.1007/s11696-020-01106-4
UR  - conv_1481
ER  - 

@article{
author = "Mrdjan, Gorana S. and Matijević, Borko M. and Vastag, Gyongyi Gy and Božić, Aleksandra R. and Marinković, Aleksandar D. and Milcić, Miloš K. and Stojiljković, Ivana",
year = "2020",
abstract = "Carbohydrazones are compounds that are increasingly studied due to their wide potential biological activity. Monocarbohydrazones (mCHs), as one of the carbohydrazone derivatives, so far have been poorly investigated. For a more detailed study, in this paper, eighteen compounds of monocarbohydrazones (eight known and ten newly synthesized derivatives) were synthesized and characterized using NMR and IR spectroscopy. As carbohydrazones show E/Z isomerization caused by the presence of the imino group, some of the synthesized mCHs are in the form of a mixture of these two isomers. The effects of specific and nonspecific solvent-solute interactions on the UV absorption maxima shifts were evaluated using linear free energy relationships principles, i.e., using Kamlet-Taft's and Catalan's models. For more information about interactions between dissolved substance and the surrounding medium, correlations have been made with Hansen's solubility parameters. The influence of the structure on the spectral behavior of the compounds tested was interpreted using Hammett's equation. Experimentally obtained physicochemical properties of mCHs were compared to and confirmed with computational methods that included TD-DFT calculations and MP2 geometry optimizations. Graphic abstract",
journal = "Chemical Papers",
title = "Synthesis, solvent interactions and computational study of monocarbohydrazones",
pages = "2674-2653",
number = "8",
volume = "74",
doi = "10.1007/s11696-020-01106-4",
url = "conv_1481"
}

Mrdjan, G. S., Matijević, B. M., Vastag, G. G., Božić, A. R., Marinković, A. D., Milcić, M. K.,& Stojiljković, I.. (2020). Synthesis, solvent interactions and computational study of monocarbohydrazones. in Chemical Papers, 74(8), 2653-2674.
https://doi.org/10.1007/s11696-020-01106-4
conv_1481

Mrdjan GS, Matijević BM, Vastag GG, Božić AR, Marinković AD, Milcić MK, Stojiljković I. Synthesis, solvent interactions and computational study of monocarbohydrazones. in Chemical Papers. 2020;74(8):2653-2674.
doi:10.1007/s11696-020-01106-4
conv_1481 .

Mrdjan, Gorana S., Matijević, Borko M., Vastag, Gyongyi Gy, Božić, Aleksandra R., Marinković, Aleksandar D., Milcić, Miloš K., Stojiljković, Ivana, "Synthesis, solvent interactions and computational study of monocarbohydrazones" in Chemical Papers, 74, no. 8 (2020):2653-2674,
https://doi.org/10.1007/s11696-020-01106-4 .,
conv_1481 .