Theoretical study of solvent effect on NLO property in (6-C6H6)Cr(CO)3complex

In this work, the solvent effect on non-linear optical (NLO) property in (6-C6H6)Cr(CO)3 complex, was investigated with MPW1PW91 method. The calculations of systems contain main group elements described by the standard 6-311G(d,p) basis set. For Cr element standard Def2-TZVPPD basis set was used. The acceptable nature of the stationary points was ensured by performing frequency calculations. In order to investigate the solvation effects a self-consistent reaction field (SCRF) approach, polarizable continuum model (PCM), was adopted to reoptimize all the structures in the solution. These calculations show that total hyperpolarizability values (tot) values increase in solution phase in compared to gas phase. The solvent polarity effect tot values was calculated and correlated with the Kirkwood–Bauer–Magat equation (KBM):