A Computational Investigation of a Series Ofdimeric and Trimetric Tetrathiafulvalenes Using DFT Method
Journal Title: IOSR Journal of Applied Chemistry (IOSR-JAC) - Year 2018, Vol 11, Issue 4
Abstract
In this perspective article, density functional theory (DFT) calculations are used to investigate themolecular stability and bond strengths of dimeric and trimeric tetrathiafulvalenes 1-4 by applying the natural bond orbital analysis. The indication about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density with molecular electrostatic potential (MEP).The HOMO and LUMO energies determined showed that the serious charge transfer occurs in the title molecules studied. NLO properties such as dipole moment, polarizability, first static hyperpolarizability were also calculated to predict their Non-linear optical behavior.
Authors and Affiliations
Tahar Abbaz, Amel Bendjeddou, Didier Villemin
Keywords
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