Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
Само за регистроване кориснике
2014
Аутори
Arsovski, Violeta MBožić, Bojan
Mirkovic, Jelena M
Vitnik, Vesna
Vitnik, Željko
Fabian, Walter M F
Petrović, Slobodan D.
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-MESTD-Basic Research (BR or ON)-172013)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- 0-3D наноструктуре за примену у електроници и обновљивим изворима енергије: синтеза, карактеризација и процесирање (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45007)
DOI: 10.1007/s00894-014-2384-4
ISSN: 1610-2940
PubMed: 25116150
WoS: 000340869400016
Scopus: 2-s2.0-84956914756
Институција/група
IHTMTY - JOUR AU - Arsovski, Violeta M AU - Božić, Bojan AU - Mirkovic, Jelena M AU - Vitnik, Vesna AU - Vitnik, Željko AU - Fabian, Walter M F AU - Petrović, Slobodan D. AU - Mijin, Dušan PY - 2014 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1545 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 VL - 20 IS - 8 DO - 10.1007/s00894-014-2384-4 ER -
@article{ author = "Arsovski, Violeta M and Božić, Bojan and Mirkovic, Jelena M and Vitnik, Vesna and Vitnik, Željko and Fabian, Walter M F and Petrović, Slobodan D. 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", volume = "20", number = "8", doi = "10.1007/s00894-014-2384-4" }
Arsovski, V. M., Božić, B., Mirkovic, J. M., Vitnik, V., Vitnik, Ž., Fabian, W. M. F., Petrović, S. D.,& 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, Mirkovic JM, Vitnik V, Vitnik Ž, Fabian WMF, Petrović SD, 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, Mirkovic, Jelena M, Vitnik, Vesna, Vitnik, Željko, Fabian, Walter M F, Petrović, Slobodan D., 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 . .