Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)
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AuthorsArsovski, Violeta M
Mirkovic, Jelena M
Petrović, Slobodan D.
Article (Published version)
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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 calculation
Source:Journal of Molecular Modeling, 2015, 21, 9
- Springer, New York
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