Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
Само за регистроване кориснике
2014
Аутори
Arsovski, Violeta MBožić, Bojan
Lađarević, Jelena
Vitnik, Vesna
Vitnik, Željko
Fabian, Walter M F
Petrović, Slobodan
Mijin, Dušan
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
LFER and LSER model / N,N '-bisarylmalonamide / Solvent and substituent effect / DFT calculationИзвор:
Journal of Molecular Modeling, 2014, 20, 8Издавач:
- Springer, New York
Финансирање / пројекти:
- Проучавање синтезе, структуре и активности органских једињења природног и синтетског порекла (RS-172013)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
- 0-3D наноструктуре за примену у електроници и обновљивим изворима енергије: синтеза, карактеризација и процесирање (RS-45007)
DOI: 10.1007/s00894-014-2384-4
ISSN: 1610-2940
PubMed: 25116150
WoS: 000340869400016
Scopus: 2-s2.0-84956914756
Институција/група
Tehnološko-metalurški fakultetTY - 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 . .