Theoretical and experimental evaluation of structural and optical properties of novel zinc-benzimidazole metal complex doped in polystyrene matrices

Abstract

A novel zinc incorporated benzimidazole metal complex (diacetobis (1H-benzimidazole) Zn(II)) is synthesized by a simple chemical route. The structure of the obtained complex is predicted using FTIR and EPR spectroscopy and further confirmed using semiempirical simulation of vibrational frequencies. Theoretical energy gap of the complex is about 3.2 eV and the hyperpolarizability calculations show that the third harmonic generation dominates over other mechanisms in the complex. Recorded absorption spectrum of the complex shows a broad absorption band between 200 and 300 nm corresponding to pi-pi transitions. To evaluate the third order nonlinear optical properties experimentally, the complex is doped into a polystyrene matrix with different weight percentages and fabricated as freestanding films. The films are subjected to Z-scan analysis and from the open and closed aperture scans the samples are found to have a reverse saturable absorption and self focusing effect. The calculated third order susceptibilities are of the order of 10^{-4} esu, which is one of the largest reported in literature