Synthesis, Characterization and Theoretical Studies on a Thiocarbamide Derivative Containing Schiff Base Group

A thiocarbamide derivative containing Schiff base groups, 1,5-bis[4-(dimethylamino)benzylidene]thiocarbonohydrazide, has been synthesized and characterized by elemental analysis, IR, H-1 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.