Investigations of nonlinear optical (NLO) properties of Fe, Ru and Os organometallic complexes using high accuracy density functional theory (DFT) calculations

We report novel organometallic systems with high β values. The high accuracy density functional theory (DFT) was used for the investigation of NLO properties of these complexes. The full geometry optimisations of designed bimetallic systems were performed using DFT method at B3LYP/LanL2DZ level of theory using the gaussian98W. The calculations of the first static hyperpolarizabilities of these systems were performed at the same level of theory.