Vol. 4, Issue 4, Part B (2018)

Abstract
The geometrical behavior and structural stability of TTF-amide and hydrazide 1-4 were investigated by using density functional theory. Theoretical calculations were obtained by using B3LYP/6-31G(d,p) basis set. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Directly derived from density functional theory, the Fukui functions and the dual descriptor constitute powerful tools to get an insight into the chemical reactivity of a molecular system allowing to distinguish electrophilic and nucleophilic regions