Linear optical transmission measurements and computational study of linear polarizabilities, first hyperpolarizabilities of a dinuclear iron(III) complex

Abstract

The optical transmission spectral study of a dinuclear metal complex [FeL(MeOH)Cl] 2 (L = N-(5-methylphenyl)-3-methoxysalicylaldimine) has been carried out. The linear optical characterization shows that this molecule has transparency in the visible range. To understand linear optical and microscopic second-order nonlinear optical (NLO) behavior of the compound, we have computed the electric dipole moment ( μ) and dispersion-free first hyperpolarizabilities ( β) using Finite Field second-order MØller–Plesset perturbation (FF MP2) procedure; and also dispersion-free linear polarizabilities ( α), frequency-dependent linear polarizabilities within the linear optical spectrum and first hyperpolarizabilities at λ = 730–1050 and 1000–1400 nm wavelength areas using time-dependent Hartree-Fock (TDHF) method. The ab-initio calculation results reveal that the examined complex might have linear optical and microscopic NLO behavior with non-zero values.