A comparative study of the DFT and MP2 methods on molecular structure of diphosphadithiatetrazocine

Bulletin of the Korean Chemical Society

Volumn 21, Issue 3, 2000, Pages 300-304

  Chung, Gyusung ^a   Lee, Duckhwan ^b  

^a Konyang University   (South Korea)

^b Sogang University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

DIPHOSPHADITHIATETRAZOCINE; HETEROCYCLIC COMPOUND; PHOSPHATE; SULFUR; TETRAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; HYDROGEN BOND; IONIZATION; MOLECULAR INTERACTION; MOLECULAR STABILITY;

EID: 0034689603     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (21)

1. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
2. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
3. Krishnan, R.; Pople, J. A. Int. J. Quantum Chem. 1978, 14, 91.
4. Bartlett, R. J.; Silver, D. M. J. Chem. Phys. 1975, 6, 3258.
5. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
6. Del Bene, J. E.; Person, W. B.; Szczpaniak, K. J. Phys. Chem. 1995, 99, 10705.
7. Bobza, P.; Sponer, J.; Reschel, T. J. Comput. Chem. 1995, 16, 1315.
8. Wesolwski, T. A.; Parisel, O.; Ellinger, Y.; Weber, J. J. Phys. Chem. A 1997, 101, 7818.
9. Chivers, T.; Hilts, R. W. Coord. Chem. Rev. 1994, 137, 201.
10. Burford, N.; Chivers, T.; Codding, P. W.; Oakley, R. T. Inorg. Chem. 1982, 21, 982.
11. Burford, N.; Chivers, T.; Richardson, J. F. Inorg. Chem. 1983, 22, 1482.
12. Burford, N,; Chivers, T.; Rao, M. N. S.; Richardson, J. F. Inorg. Chem. 1984, 23, 1946.
13. Chivers, T.; Edwards, M.; Parvez, M. Inorg. Chem. 1992, 31, 1861.
14. Brock, M.; Chivers, T.; Parvez, M.; Vollmerhaus, R. Inorg. Chem. 1997, 36, 485.
15. Chivers, T.; Cowie, M.; Edwards, M.; Hilts, R. W. Inorg. Chem. 1992, 31, 3349.
16. Chivers, T.; Gao, X.; Parvez, M. Inorg. Chem. 1995, 34, 1681.
17. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
18. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
19. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 41, 785.
20. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, K.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94 (Revision E4); Gaussian Inc.: Pittsburgh, PA, 1995.