Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations
A. Bendjeddou, T. Abbaz, A. K. Gouasmia & D. Villemin · International Research Journal of Pure and Applied Chemistry · 2016
In this letter, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and t...
Open access
Research Article
10.9734/IRJPAC/2016/27066