▎ 摘　　要

The present research, Cr(CO)(3)L complexes (L = eta(6)-Benzene and eta(6)-Graphene) were optimized at the B3LYP*/LANL2DZ level of theory. Stability of two isomers of Cr(CO)(3) (eta(6)-Graphene) complex was compared. Dipole moment, isotropic polarizability (alpha(iso)), first hyperpolarizability (beta(tot)) and second hyperpolarizability (gamma) parameters of the studied complexes were computed. The impact of solvent on these parameters were investigated using polarizable continuum model (PCM). Correlation of the nonlinear optical (NLO) properties with Onsager function, McRae function (F-McRae(epsilon)) and Suppan function (F-Suppan(epsilon)) were illustrated. Frequency-dependent of the polarizability, first hyperpolarizability and second hyperpolarizability parameters were explored.