Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radical

Journal of Computational Chemistry

Volumn 24, Issue 3, 2003, Pages 396-407

  Chandra, Asit K ^a,b   Uchimaru, Tadafumi ^a   Sugie, Masaaki ^a   Sekiya, Akira ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE   (India)

Author keywords

Ab initio; Fluorinated formate; Hydrogen abstraction; OH radical; Rate constant

Indexed keywords

BOND STRENGTH (CHEMICAL); CONFORMATIONS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; RATE CONSTANTS; SUBSTITUTION REACTIONS;

AB INITIO STUDY;

QUANTUM THEORY;

EID: 0037328482     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10180     Document Type: Article

References (29)

1. Curl, R. E. J Chem Phys 1959, 30, 1529.
2. Jones, G. I. L.; Owen, N. L. J Mol Struct 1973, 18, 1.
3. Radom, L.; Lathan, W. A.; Hehre, W. J.; Pople, J. A. Aust J Chem 1972, 25, 1601.
4. John, G.; Radom, L. J Mol Struct 1977, 36, 133.
5. Good, D. A.; Hanson, J.; Francisco, J. S.; Li, Z.; Jeong, G. J Phys Chem A 1999, 103, 10893.
6. Hotokka, M.; Dahlqvist, M. G. J Mol Struct 1980, 63, 287.
7. Lopata, A. D.; Kuczkowski, R. L. J Am Chem Soc 1981, 103, 3304.
8. Wallington,T.J.; Schneider,W.F.; Sehested,J.; Bilde,M.; Platz,J.; Nielsen,O.J.; Christensen,L.K.; Molina,M.J.; Molina,L.T.; Wooldridge,P.W. J Phys Chem A 1997, 101, 8264.
9. Christensen,L.K.; Wallington,T.J.; Guschin,A.; Hurley,M.D. J Phys Chem A 1999, 103, 4202.
10. Nohara,K.; Toma,M.; Kutsuna,S.; Takeuchi,K.; Ibusuki,T. Environ Sci Technol 2001, 35, 114.
11. Good, D. A.; Kamboures, M.; Santiano, R.; Francisco, J. S. J Phys Chem A 1999, 103, 9230.
12. Chen, L.; Kutsuna, S.; Nohara, K.; Takeuchi, K.; Ibusuki, T. J Phys Chem A 2001, 105, 10854.
13. Chandra, A. K.; Urata, S.; Uchimaru, T.; Sugie, M.; Sekiya, A. Int J Chem Kinet 2002, 34, 500.
14. Chandra, A. K.; Uchimaru, T. J Phys Chem A 2000, 104, 8535.
15. Chandra, A. K.; Uchimaru, T. J Phys Chem A 1999, 103, 10874.
16. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J Chem Phys 1993, 98, 1293.
17. Le Calvé, S.; Le Bras, G.; Mellouki, A. J Phys Chem 1997, 101, 5489.
18. Scott, A. P.; Radom, L. J Phys Chem 1996, 100, 16502.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery Jr, J. A.; 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, L; 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. GAUSSIAN98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
20. Van Eijck, B. P.; Brandts, P.; Maas, J. P. M. J Mol Struct 1978, 44, 1.
21. Finnegan, D. J.; Gillies, C. W.; Suenram, R. D.; Wilson, E. B.; Karlsson, H. J Mol Spectrosc 1975, 57, 363.
22. Schneider, W. F.; Nance, B. I.; Wallington, T. J. J Am Chem Soc 1995, 117, 478.
23. Hammond, G. S. J Am Chem Soc 1955, 77, 334.
24. Bondi, A. J Phys Chem 1964, 68, 441.
25. Eyring, H. J Chem Phys 1935, 35, 107.
26. Johnston, H. S.; Heicklen, J. J Phys Chem 1962, 66, 532.
27. McQuarrie, D. A.; Simon, J. D. Molecular Thermodynamics; University Science Books: Sausalito, CA, 1999; pp 135-174.
28. (a) Chase, Jr., M. W.; Davies, C. A.; Downey, Jr., J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Thermochemical Tables, 3rd Ed., p 1248; American Institute of Physics: New York, 1985; J Phys Chem Ref Data 14 (Suppl. 1).
29. (a) Chase, Jr., M. W.; Davies, C. A.; Downey, Jr., J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Thermochemical Tables, 3rd Ed., p 1248; American Institute of Physics: New York, 1985; J Phys Chem Ref Data 14 (Suppl. 1).