DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene

Abstract

In this paper, we present a theoretical analysis of the molecular structure of a conjugated molecule TTPA-TTF at the DFT level using the B3LYP method and the 6-31G (d) basis set. The TTPA-TTF mole-cule presented a twisted configuration, which gave it good solubility in different organic solvents. The Partial atomic charge, molecular electrostatic potential (MEP) map, and global reactivity descriptors highlight the reactive sites of the molecule with the possible prediction of its reactivity. Moreover, a clear image of the intra- and intermolecular interactions illustrates hyperconjugative interactions based on the charge delocalization that emerges from the natural bond orbital analysis. The non-linear optical proper-ties of the TTPA-TTF molecule can also be calculated by determining their first hyperpolarizabilities. The timedependent density theory method TD-DFT-B3LYP 6-31G (d) was used for the study of absorption. The obtained results show a broad spectrum in the visible range favorable to harvest solar light.