Theoretical study of the double bond migration mechanism with participation of hydroxide ion

International Journal of Quantum Chemistry

Volumn 100, Issue 4 SPEC. ISS., 2004, Pages 367-374

  Kobychev, Vladimir B ^a   Vitkovskaya, Nadezhda M ^a   Trofimov, Boris A ^b  

^a IRKUTSK STATE UNIVERSITY   (Russian Federation)

^b A E FAVORSKY IRKUTSK INSTITUTE OF CHEMISTRY   (Russian Federation)

Author keywords

Hydroxide ion; Methylthiopropene; Propene; Solvation effects; 1,3 prototropic rearrangement mechanism

Indexed keywords

ACTIVATION ANALYSIS; HYDROGEN INORGANIC COMPOUNDS; ISOMERIZATION; MOLECULAR STRUCTURE; NEGATIVE IONS; PERTURBATION TECHNIQUES; PROPYLENE;

HYDROXIDE IONS; SOLVATION EFFECTS; [1,3]-PROTOTROPIC REARRANGEMENT MECHANISMS;

OXIDES;

EID: 84962355493     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20092     Document Type: Conference Paper

References (34)

1. Vitkovskaya, N. M.; Kobychev, V. B.; Larionova, E. Yu.; Trofimov, B. A. Russ Chem Bull 1999, 48, 35-41.
2. Vitkovskaya, N. M.; Kobychev, V. B.; Larionova, E. Yu.; Trofimov, B. A. Russ Chem Bull 1999, 48, 653-658.
3. Kobychev, V. B.; Vitkovskaya, N. M.; Larionova, E. Yu.; Klyba, N. S.; Trofimov, B. A. Russ Chem Bull 2000, 49, 408-414.
4. Born, M. Z Phys 1920, 1, 45.
5. Kirkwood, J. G. J Chem Phys 1934, 2, 351-361.
6. Onsager, L. J Am Chem Soc 1936, 58, 1486-1493.
7. Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J Comput Chem 1993, 14, 371-377.
8. Wong, M. W.; Frisch, M. J.; Wiberg K. B. J Am Chem Soc 1991, 113, 4776-4782.
9. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J Comput Chem 1993, 14, 1347.
10. 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, I. 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.; 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.6; Gaussian: Pittsburgh, 1998.
11. Miertus, S.; Scrocco, E.; Tomasi, J. Chem Phys 1981, 55, 117-129.
12. Tomasi, J.; Persico, M. Chem Rev 1994, 94, 2027-2094
13. Cammi, R.; Tomasi, J. J Comput Chem 1995, 16, 1449-1458.
14. Cances, E.; Mennucci, B. J Chem Phys 1998, 109, 249-259.
15. Cances, E.; Mennucd, B.; Tomasi J. J Chem Phys 1998, 109, 260-266.
16. Tomasi, J.; Mennucci, B.; Cances, E. J Mol Struct (THEO-CHEM) 1999, 464, 211-226.
17. Pascual-Ahuir, J.-L.; Silla, E.; Tuñón, I. J Comput Chem 1994, 15, 1127-1138.
18. Barone, V.; Cossi, M.; Tomasi, J. J Chem Phys 1997, 107, 3210-3221.
19. Floris F.; Tomasi, J. J Comput Chem 1989, 10, 616-627.
20. Amovilli C., Mennucd B. J Phys Chem B 1997, 101, 1051-1057.
21. Pierotti, R. A. Chem Rev 1976, 76, 717-726.
22. Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J Chem Phys 1996, 100, 16098.
23. Gonzalez, G.; Schlegel, H. B. J Chem Phys 1989, 90, 2154-2161.
24. Becke, A. D. J Chem Phys 1993, 98, 5648-5652.
25. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785-789.
26. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y., Gundlach, E.; Cohen, M. H. ; Earhart, A. D.; Coe, J. V.; Tuttle, T. R., Jr. J Phys Chem A 1998, 102, 7787-7794
27. Markus, Y. Ion Solvation; Wiley. New York, 1985.
28. Ingold, C. K. Structure and mechanism in organic chemistry; Cornell University Press; Ithaca, 1953.
29. Kobychev, V. B.; Vitkovskaya, N. M.; Larionova, E. Yu.; Trofimov, B. A. Russ Chem Bull 2000, 49, 415-420.
30. Kobychev, V. B.; Vitkovskaya, N. M.; Larionova, E. Yu.; Trofimov, B. A. Phosphorus Sulfur Silicon Relat Elem 2002, 177, 2931-2040.
31. Price, C. C.; Snyder, W. H. J Am Chem Soc 1961, 83, 1773.
32. O'Connor, D. E.; Lyness, W. I. J Am Chem Soc 1963, 85, 3044-3045.
33. O'Connor, D. E.; Lyness, W. I. J Am Chem Soc 1964, 86, 3840-3846.
34. Reid, K. F. Properties and Reactions of Bonds in Organic Molecules; Longman, Green and Co. Ltd.: London, 1968.