Evaluation of nonlinear optical properties from molecular descriptors of benzimidazole metal complexes by principal component analysis.

In the present work, semiempirical quantum chemical method (PM6) has been used for the simulation of molecular descriptors of first row transition metal ions incorporated benzimidazole metal complexes. Metal complexes with and without substituents are considered for the analysis. In both the cases, molecules show distinct properties with respect to the molecular descriptors. Since the dimension of the data set is large, principal component analysis has been used and the obtained principal components, PCA1 and PCA2, are linearly regressed with hyperpolarizability values. The obtained results indicate that molecular energy plays a dominant role in the nonlinear optical properties of benzimidazole metal complexes. Further, it is observed that the bond angle, global hardness and heat of formation of the molecules have considerable impact on the hyperpolarizability values.