The Synthesis, Structure And Characterization Study On Thiourea Derivatives And Their Complexes

A series of novel derivatives of the thiourea have been synthesized. Their structures were characterizated by element analysis, FTIR, ]H and 13C NMR spectroscopy. Five crystal structures have been studied by powder X-ray diffraction, five crystal structures have been determined by CCD X-ray diffraction and the relationship between structures and properties were presented.A series of complexes between the thiourea derivatives and metal cation ions have been synthesized. Their structures were characterizated by element analysis, FTIR spectroscopy. Four crystal structures have been studied CCD X-ray diffraction and the coordination mechanisms were studied.Density functional theory (DFT) using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional (B3LYP) methods have been used to predict the structures, FTIR, NMR spectra and thermodynamics properties. The results of the extended MO calculations using density functional theory (DFT) with a hybrid B3LYP density functional were quality approximation supported by experimental X-ray diffraction and FTIR, 'H and 13C NMR studies on the title compounds at DFT/6-311G * level. The performance of the DFT calculated bond parameters, harmonic vibrations and 'H and 13C NMR predicted are in a very good agreement with available experimental data. The relationships between the molecular stabilizations and energies have been discussed. It has been regarded that one important factor is the existence of intramolecular hydrogen boned interactions.The nonlinear polarizability of a series of substitution thiourea was calculated using DFT method of Gaussian98 program and semi-experience PM3 methods of MOPAC6.0 program. The structure of diphenylthiourea was investigated by DFT method of G98 program at the lever of 3-21G. The results were shown that thesubstituted thiourea are good nonlinear materials in the lights of large β and γ Theeffects of substituted groups were investigated. It will be shown theoretically that these compounds have good the third microscopic nonlinear optical susceptibilities duo to tending to centro-symmetric crystal structure.The fluorescence properties of the thiourea derivatives have been studied. It has been result that the conjugation of P- π can increase fluorescence produce. Both fluorescence intensity and Stock's effect have been impacted by substituted properties and positions.The biology activities for N-acyl -N'-phenyl thiourea derivatives have been studied. The pesticides 7313, 7321 and their analogues structures were calculation by PM3 method of Gaussian98 progr'am, the structure -activity relationships have been discussed. It is considered that the six-membered fused ring is in favor of the curative effects. The theoretical studies on a series of the complexes form ammonia and thiourea derivative were performed using DFT method at the level of 6-31G. The electronic structure and related properties were investigated. An obvious charge-transfer was observed in the process of the forming the complexes.