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.
College of Health Studies, Lole Ribara 1/2, 35230, Ćuprija, Serbia.
Violeta M
VM
Arsovski
Bojan Đ
BĐ
Božić
Jelena M
JM
Mirković
Vesna D
VD
Vitnik
Željko J
ŽJ
Vitnik
Slobodan D
SD
Petrović
Gordana S
GS
Ušćumlić
Dušan Ž
DŽ
Mijin