Arsovski, Violeta M

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  • Arsovski, Violeta M (2)
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Author's Bibliography

Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)

Arsovski, Violeta M; Božić, Bojan; Lađarević, Jelena; Vitnik, Vesna; Vitnik, Željko; Petrović, Slobodan; Ušćumlić, Gordana; Mijin, Dušan

(Springer, New York, 2015)

TY  - JOUR
AU  - Arsovski, Violeta M
AU  - Božić, Bojan
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Petrović, Slobodan
AU  - Ušćumlić, Gordana
AU  - Mijin, Dušan
PY  - 2015
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3149
AB  - To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 NMR chemical shifts as well as FT-IR absorption frequency) applied to N, N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N, N'-bisarylmalonamides are prominent candidates for model molecules.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)
IS  - 9
VL  - 21
DO  - 10.1007/s00894-015-2777-z
ER  - 
@article{
author = "Arsovski, Violeta M and Božić, Bojan and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Petrović, Slobodan and Ušćumlić, Gordana and Mijin, Dušan",
year = "2015",
abstract = "To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 NMR chemical shifts as well as FT-IR absorption frequency) applied to N, N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N, N'-bisarylmalonamides are prominent candidates for model molecules.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)",
number = "9",
volume = "21",
doi = "10.1007/s00894-015-2777-z"
}
Arsovski, V. M., Božić, B., Lađarević, J., Vitnik, V., Vitnik, Ž., Petrović, S., Ušćumlić, G.,& Mijin, D.. (2015). Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling
Springer, New York., 21(9).
https://doi.org/10.1007/s00894-015-2777-z
Arsovski VM, Božić B, Lađarević J, Vitnik V, Vitnik Ž, Petrović S, Ušćumlić G, Mijin D. Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling. 2015;21(9).
doi:10.1007/s00894-015-2777-z .
Arsovski, Violeta M, Božić, Bojan, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Petrović, Slobodan, Ušćumlić, Gordana, Mijin, Dušan, "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)" in Journal of Molecular Modeling, 21, no. 9 (2015),
https://doi.org/10.1007/s00894-015-2777-z . .
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Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects

Arsovski, Violeta M; Božić, Bojan; Lađarević, Jelena; Vitnik, Vesna; Vitnik, Željko; Fabian, Walter M F; Petrović, Slobodan; Mijin, Dušan

(Springer, New York, 2014)

TY  - JOUR
AU  - Arsovski, Violeta M
AU  - Božić, Bojan
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Fabian, Walter M F
AU  - Petrović, Slobodan
AU  - Mijin, Dušan
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2649
AB  - The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
IS  - 8
VL  - 20
DO  - 10.1007/s00894-014-2384-4
ER  - 
@article{
author = "Arsovski, Violeta M and Božić, Bojan and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Fabian, Walter M F and Petrović, Slobodan and Mijin, Dušan",
year = "2014",
abstract = "The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects",
number = "8",
volume = "20",
doi = "10.1007/s00894-014-2384-4"
}
Arsovski, V. M., Božić, B., Lađarević, J., Vitnik, V., Vitnik, Ž., Fabian, W. M. F., Petrović, S.,& Mijin, D.. (2014). Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling
Springer, New York., 20(8).
https://doi.org/10.1007/s00894-014-2384-4
Arsovski VM, Božić B, Lađarević J, Vitnik V, Vitnik Ž, Fabian WMF, Petrović S, Mijin D. Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling. 2014;20(8).
doi:10.1007/s00894-014-2384-4 .
Arsovski, Violeta M, Božić, Bojan, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Fabian, Walter M F, Petrović, Slobodan, Mijin, Dušan, "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects" in Journal of Molecular Modeling, 20, no. 8 (2014),
https://doi.org/10.1007/s00894-014-2384-4 . .
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