Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)
Само за регистроване кориснике
2015
Аутори
Arsovski, Violeta MBožić, Bojan
Lađarević, Jelena
Vitnik, Vesna
Vitnik, Željko
Petrović, Slobodan
Ušćumlić, Gordana
Mijin, Dušan
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
LFER analysis / N,N '-bisarylmalonamide / Chemical shift / DFT calculationИзвор:
Journal of Molecular Modeling, 2015, 21, 9Издавач:
- Springer, New York
Финансирање / пројекти:
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-MESTD-Basic Research (BR or ON)-171017)
- 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/s00894-015-2777-z
ISSN: 1610-2940
PubMed: 26289037
WoS: 000360850900014
Scopus: 2-s2.0-84939781535
Институција/група
Tehnološko-metalurški fakultetTY - 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 . .