Structural, electronic and optical properties of four organic molecules named L1, L2, L3 and L4 were studied
theoretically using DFT methodology. The UV-vis absorption spectra were investigated also experimentally when the
molecules were dissolved in dicholoromethane. The calculations prove that for chosen molecules better results are
obtained applying the LC-BLYP methodology due to the extended charge distribution and polarity of the molecules. 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.
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