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A thiocarbamide derivative containing Schiff base groups,1,5-bis[4-(dimethylamino)benzylidene]thiocarbonohydrazide,has been synthesized and characterized by elemental analysis,IR,1H NMR,UV and X-ray single-crystal diffraction.Density function theory(DFT) calculations at the B3LYP/6-31G* and PBE0/6-31G* levels for optimized geometries and electronic transition spectra have been performed.Comparative studies show that both B3LYP/6-31G* and PBE0/6-31G* methods can well reproduce the molecular structure,and the latter is more reliable than the former to simulate electronic spectra.NPA calculational results at the B3LYP/6-31G* level indicate the title compound to be a potential multidentate ligand to the metallic ions.Based on the vibrational analysis,thermodynamic properties at different temperatures have been obtained.
A thiocarbamide derivative containing Schiff base groups, 1,5-bis [4- (dimethylamino) benzylidene] thiocarbonohydrazide, has been synthesized and characterized by elemental analysis, IR, 1H NMR, UV and X-ray single- (DFT) calculations at the B3LYP / 6-31G * and PBE0 / 6-31G * levels for optimized geometries and electronic transition spectra have been performed. COMPARATIVE STUDIES show both that B3LYP / 6-31G * and PBE0 / 6-31G * methods can well reproduce the molecular structure, and the latter is more reliable than the former to simulate electronic spectra. NPA calculational results at the B3LYP / 6-31G * level indicate the title compound to be a potential multidentate ligand to the metallic ions. the vibrational analysis, thermodynamic properties at different temperatures have been obtained.