DFT Studies of Coherent States in Triphenylamine Trimers

Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed to investigate the degree of coherence in two triphenylamine trimers: restricted and unrestricted. The B3LYP/6-31+G(d,p) level of theory was employed in this study. Toluene and dichloromethane were used as solvents to understand the effects of the solvent environment on the properties of the trimers. The unrestricted trimer exhibits a larger HOMO-LUMO energy gap and a shorter absorption wavelength than the restricted trimer, indicating a lower degree of coherence. The solvent effects on the HOMO-LUMO energy gap and UV-Vis absorption spectra are minimal, whereas the intensities of the IR absorption peaks are affected more significantly.