DFT study including NBO, NLO response and reactivity descriptor of bis and tris (1,3-dithiole) tetrathiafulvalene

Abstract

We present a density functional theory (DFT) study on the reactivity of bis and tris (1,3-dithiole) TTF 1-4 by using B3LYP/6-31G (d,p) level. The possible electrophile and nucleophile attacking sites of the title compounds is identified using MEP surface plot study. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gaps were calculated to explain the frontier molecular orbitals and to predict the quantum chemical descriptors. Local reactivity properties have been investigated using average local ionization energies and Fukui functions. Natural Bond Orbital analysis was computed and possible transitions were correlated with the electronic transitions. The calculated first hyperpolarizability (β 0) of bis and tris (1,3-dithiole) TTF molecules, indicates that investigated molecules might have not the NLO applications.

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