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

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Organometallic and coordination complexes are interesting candidates for NLO purposes. Among these materials bimetallic complexes belong to a new class of second order NLO materials. The objective of this investigation was to design a range of novel bimetallic molecular systems, which show high nonlinear optical activity. In this investigation, main attention was drawn to the ferrocenyl systems coupled with group eight metal carbonyls, where charge transfer occurs from ferrocene to the metal carbonyl moiety. These novel ferrocene bimetallic systems show high first static hyperpolarizability values. 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.