Theoretical investigations on the molecular structure, HOMO–LUMO, Fukui function, NBO analysis and NLO of amino methyl tetrathiafulvalenes compounds by DFT method

Abstract

The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of tetrathiafulvalene derivatives which are amino methyl tetrathiafulvalenes 1-3. The optimized molecular structure, atomic charges, molecular electrostatic potential, NBO, electronic properties, NLO, energy HOMO, LUMO, gap of the title compounds are studied within the best method in this investigation to determine their reactivity. The theoretical calculations were performed by density functional theory (DFT)/B3LYP technique using 6-31G(d,p) basis set.