Quantum chemical calculations and experimental studies on 2,3-diphenyl-tetrazole-5-thione

Jiegou Huaxue

Volumn 23, Issue 10, 2004, Pages 1117-1122

  Zhao, Pu Su ^a,b   Bei, Feng Li ^a   Yang, Xu Jie ^a   Wang, Xin ^a   Lu, Lu De ^a   Jian, Fang Fang ^c   Hou, Yu Xia ^c  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b HUAIYIN NORMAL UNIVERSITY   (China)

^c QINGDAO UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Density functional theory; Hartree Fock theory; Thermodynamic property; Vibration frequency

Indexed keywords

2,3 DIPHENYLTETRAZOLE 5 THIONE; METAL ION; SULFUR; TETRAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; ATOM; CALCULATION; CHEMICAL ANALYSIS; COMPARATIVE STUDY; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRICITY; EXPERIMENT; INFRARED SPECTROSCOPY; METHYLATION; MOLECULE; PREDICTION; PROTON TRANSPORT; QUANTUM CHEMISTRY; SYNTHESIS; TEMPERATURE; THEORETICAL STUDY; THERMODYNAMICS; VIBRATION; X RAY DIFFRACTION;

EID: 15244359435     PISSN: 02545861     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (9)

1. Yoshihiko, K.; Quintus, F. J. Am. Chem. Soc. 1970, 92, 1965-1968.
2. Xiao, H. M.; Zhen, Z. X. The Modern Theory of Tetrazole Chemistry, Science Press, Beijing 2000.
3. Robert, N. H.; W. D. O.; Christopher, A. R.; Ian, S. S. J. Chem. Soc., Perkin I 1979, 744-746.
4. Ogilvie, J. W.; Corwin, A. H. J. Am. Chem. Soc. 1961, 83, 5023-5027.
5. Kiwan, A. M.; Wanas, G. A. J. Chem. Soc., Perkin Trans. 1981, 12, 1534-1537.
6. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F. J. Am. Chem. Soc. 1985, 107, 3902-3909.
7. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49-56.
8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 7, Gaussian, Inc., Pittsburgh PA 1998.
9. Kozarek, W. J.; Fernando, Q. J. Chem, Soc., Chem. Commun. 1972, 604-605.