Quantum Chemical Calculations and Experimental Studies on 2,3-Diphenyl-tetrazole-5-thione |
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| Affiliation: | Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing 210094, China;Department of Chemistry, Huaiyin Teachers' College, Huaiyin 223001, China;Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing 210094, China;New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao 266042, China |
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| Abstract: | 2,3-Diphenyl-tetrazole-5-thione has been synthesized and characterized by X-ray diffraction analysis and PTIR spectra. The extended MO calculations by using density functional theory (DFT) and self-consistent field molecular orbital Hartree-Fock theory with 6-31 gG basis set were carded out. The optimized structure and atomic charge distributions have been investigated, 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 C^0p,m.S^0m, H^0m and temperature. |
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| Keywords: | density functional theory Hartree-Fock theory vibration frequency thermodynamic property |
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