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

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