结构化学
結構化學
결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2004年
10期
1117-1122
,共6页
赵朴素%卑凤利%杨绪杰%汪信%陆路德%建方方%侯玉霞
趙樸素%卑鳳利%楊緒傑%汪信%陸路德%建方方%侯玉霞
조박소%비봉리%양서걸%왕신%륙로덕%건방방%후옥하
density functional theory%Hartree-Fock theory%vibration frequency%thermodynamic property
2,3-Diphenyl-tetrazole-5-thione has been synthesized and characterized by X-ray diffraction analysis and FTIR spectra. The extended MO calculations by using density functional theory (DFT) and self-consistent field molecular orbital Hartree-Fock theory with 6-31gG* basis set were carried out. The optimized structure and atomic charge distributions have been investi- gated, showing the exocyclic sulfur atom has the biggest negative charge value and this site is the most likely site of protonation and methylation as well as the potential coordination site with metallic ions. The predicted harmonic vibration frequencies are compared to the experimental values. On the basis of vibrational analyses, the thermodynamic properties of this compound at different temperature have been calculated, revealing the correlations between C0p, m, S0m, H0m and temperature.
