Synthesis and Theoretical studies of a Cobalt Complex with 1,3- thiazole derivatives

Masume Maleki, Farshid Salimi,

Abstract

The synthesis and characterization of cobalt(II) complex with 1,3-thiazole derivativeis described. In this work, we will report a combined experimental and theoretical study on molecular structure, vibrational spectra and energies of N,N'-Bis(1,3-thiazol-2-yl)methylenediamine cobalt(II).The molecular geometry, vibrational frequencies andenergiesin the ground state are calculated by using HF and DFT (B3LYP) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms