Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)
Authorized Users Only
2015
Authors
Arsovski, Violeta MBožić, Bojan
Lađarević, Jelena
Vitnik, Vesna
Vitnik, Željko
Petrović, Slobodan
Ušćumlić, Gordana
Mijin, Dušan
Article (Published version)
Metadata
Show full item recordAbstract
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.
Keywords:
LFER analysis / N,N '-bisarylmalonamide / Chemical shift / DFT calculationSource:
Journal of Molecular Modeling, 2015, 21, 9Publisher:
- Springer, New York
Funding / projects:
- Modeling and Numerical Simulations of Complex Many-Body Systems (RS-MESTD-Basic Research (BR or ON)-171017)
- Study of the Synthesis, Structure and Activity of Natural and Synthetic Organic Compounds (RS-MESTD-Basic Research (BR or ON)-172013)
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-MESTD-Basic Research (BR or ON)-172035)
- Zero- to Three-Dimensional Nanostructures for Application in Electronics and Renewable Energy Sources: Synthesis, Characterization and Processing (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
Institution/Community
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 . .