Syntheses,Spectroscopy and Calculated Second-Order Nonlinear Optical Properties of a New Series of Square-Pyramidal Substituted Phenylthiourea Zinc(II) Complexes

A new series of square-pyramidal coordination compounds L·Zn(acac)₂ (acac = acetylacetonate; L is a variety of substituted phenylthioureas: p-N,N ′-dimethylaminophenylthiourea 1, p-methoxy-phenylthiourea 2, p-nitrophenylthiourea 3, p-acetylphenylthiourea 4) have been synthesized and characterized by ¹H NMR and IR spectra and elemental analysis. Most of these compounds exhibit wide transparent ranges in the visible region. Their electronic spectra have been studied experimentally, and theoretically by ZINDO/S calculation. The MOPAC software package has been used to evaluate their first-order molecular hyperpolarizabilities (β). All β values of the four coordination compounds are greater than or equal to those of p-nitroaniline, and are larger than β values of their corresponding substituted phenthylthiourea ligands.