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- Title
Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II).
- Authors
Arsovski, Violeta M.; Božić, Bojan Đ.; Mirković, Jelena M.; Vitnik, Vesna D.; Vitnik, Željko J.; Petrović, Slobodan D.; Ušćumlić, Gordana S.; Mijin, Dušan Ž.
- Abstract
To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (1H and 13C 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.
- Publication
Journal of Molecular Modeling, 2015, Vol 21, Issue 9, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-015-2777-z