A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex

The current investigation, interaction of Cr(CO)3 fragment with corannulene was examined at the B3LYP*/6-311G(d,p) level of theory. C-PCM study of the formed Cr(CO)3(η6- corannulene) complex was reported. Independent and dependent-frequency isotropic polariazability and first hyperpolarizability values of this complex were calculated. The solvent effect on these data were examined using conductor polarizable continuum model (C-PCM). Correlations of the energetics, electronic and optical properties with modified-Buckingham function (Fmodified-Buckingham) were illustrated. Reduced density gradient (RDG) was employed to analyze the interaction between Cr(CO)3 fragment with corannulene.