SYNTHESIS AND CHARACTERIZATION OF SOME NEW METAL COMPLEXES WITH BIS[4-PHENYL-2-DIBUTYL AMINOMETHYL-1,2,4- TRIAZOLE-3-THION-5YL]METHANE AND THEORETICAL STUDY

Abstract

A new Mannich base bis[4-phenyl-2-dibutyl aminomethyl-1,2,4-triazole-3-thion-5yl]methane , formed by the condensation of formaldehyde and appropriate dibutyl amine,with bis triazole ,and its complexes(CuII,CoII,VOIV,PdII, PtIV( have been synthesized . Their structures have been elucidated on the basis of analytical, magnetic susceptibility, electrical conductivity and spectra study as well as metal analysis.Structural geometries of complexes were suggested in solid state and in gas phase by using theoretical treatments,using the hyperchem-6program for the molecular mechanics and semi-empirical calculations.The heat of forma- tion(ΔHfo)and binding energy(ΔEb)for the free ligand and its metal complexes were calculated by PM3,ZINDOandAMBERmethods,PM3was used to evaluate the vibration spectra of Mannich base and to compare the theoretically calculated wave numbers with experimental values by using bis (4-phenyl-3-thio-1,2,4-triazole-5yl) methane as authentic compound. The theoretically obtained frequencies a greed calculation helped to assign unambiguously the most diagnostic bands.