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

Authors : Mohammed BOUACHRINE, Ahmed AZAID, Tayeb ABRAM, Rchid KACİMİ, Marzouk RAFTANI, Abdelouahid SBAİ, Tahar LAKHLIFI

Pages : 24-34

Doi:10.33435/tcandtc.926405

View : 20 | Download : 13

Publication Date : 2021-12-15

Article Type : Research Paper

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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 time-dependent density theory method TD-DFT-B3LYP 6-31G insert ignore into journalissuearticles values(d); was used for the study of absorption. The obtained results show a broad spectrum in the visible range favorable to harvest solar light.
Keywords : Tetrathiafulvalene, Triphenylamine, DFT, TD DFT, NLO, NBO and APT