Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II)

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.