Structural, HOMO-LUMO, NBO, NLO Analysis and Reactivity Descriptors of a Series of Bis-fused Tetrathiafulvalene

摘要

In the present work, All theoretical calculations is performed with DFT/B3LYP/6-31G(d,p). The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity and the reactive sites in the molecules. The optimized molecular structure, atomic charges, molecular electrostatic potential, NBO, electronic properties, NLO, energy HOMO, LUMO, gap of 2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene (BDT-TTP) and its derivatives 1-4 are studied within the best method in this investigation get a better insight of the molecular properties.