Theoretical study of the effect of π-conjugated transmitter of D–π–A ruthenium systems on the quadratic NLO properties

Abstract

In this work, we present the theoretical quantum chemical calculation of effect of π-conjugated transmitter variation of two types of acceptor based on barbituric acid (with R=H or R=Me) of the organometallic molecules. The one-photon absorption OPA, dipole moments (μ), first hyperpolarizabilities (β), frontier molecular orbital energies based on the semi-empirical ZINDO/1 method within a framework of the restricted Hartree–Fock approach have been calculated. This method was employed to study relationship between first hyperpolarizabilities and the a kind of transmitter of π-conjugated ligand in the investigated organometallic compounds. Using this method, we found excellent agreement with experimental S1 → S0 excitation energies. The investigated complexes show large optical second order nonlinearities in comparison with metal alkynyl and related complexes.