Analyses of electronic and optical properties of TTF-based azine derivatives

摘要

Structural, electronic and optical properties of four organic molecules named LI, L2, L3 and L4 were studied theoretically using DFT methodology. The UV-vis absorption spectra for these molecules dissolved in dicholoromethane were investigated also experimentally. Performed calculations prove that for chosen molecules better results are obtained applying the LC-BLYP methodology due to the extended charge distribution and their polarity. The molecules L3 and L4 are characterised by the relatively high dipole moment and the low HOMO-LUMO energy gap splitting. It allows to suppose that these molecules may be useful for the nonlinear optical (NLO) applications. The solvent effect on the optical properties of the molecules was checked. The calculations were performed using polarisable continuum model and the data were compared to the experimental results.