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Updated: Apr 5, 2026

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Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II)
Violeta M Arsovski1, Bojan Đ Božić, Jelena M Mirković
1College of Health Studies, Lole Ribara 1/2, 35230, Ćuprija, Serbia.
Abstract:
To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data ((1)H and (13)C 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.
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