The Quantum Chemical Calculations of SomeTetrathiapentalene (TTP) Derivatives

Abstract

This Letter reports a quantitative study of TTP derivatives (TMES-TTP, C2TET-TTP, C4TET-TTP and BEDT-TTP)1-4by DFT/B3LYP method and 6-31G(d,p)basis set within Gaussian 09Wprogram package.The optimized geometrical parameters and structures of the title molecules are obtained by DFT method. The global and local reactivity of the studied compounds are also investigated. The energies of important MO’s, the total electron density and electrostaticpotential of the studied compounds are determined. Natural bond orbital analysis of the compoundshas been performed to indicate the presence of intramolecular charge transfer.The computeddipole moment, polarizability and HOMO-LUMO energy gap were used to predict the nonlinear optical(NLO) properties.