The computational study of the " inversion substitution" reactions CX3Br+O2→CX3O2+Br (X=H, F)

Combustion and Flame

Volumn 157, Issue 7, 2010, Pages 1382-1389

  Nizovtsev, Anton S ^a,b,c   Bogdanchikov, Georgii A ^a,b,c   Baklanov, Alexey V ^a,b  

^a INSTITUTE OF CHEMICAL KINETICS AND COMBUSTION   (Russian Federation)

^b NOVOSIBIRSK STATE UNIVERSITY   (Russian Federation)

^c INSTITUTE OF COMPUTATIONAL MATHEMATICS AND MATHEMATICAL GEOPHYSICS   (Russian Federation)

Author keywords

Bromine containing fire suppressants; Combustion; Molecular oxygen; Quantum chemistry; Rate constants; Substitution reaction

Indexed keywords

ACTIVATION BARRIERS; BIMOLECULAR ABSTRACTION; BROMOTRIFLUOROMETHANE; CCSD; COMPETING PROCESS; COMPUTATIONAL STUDIES; FIRE SUPPRESSANTS; REACTION ENTHALPIES; TEMPERATURE DEPENDENCE; TEMPERATURE INTERVALS; TRANSITION STATE THEORIES; UNIMOLECULAR DECAY; VIBRATIONAL FREQUENCIES;

BROMINE; COMBUSTION; COMPUTATIONAL CHEMISTRY; ENTHALPY; QUANTUM THEORY; RATE CONSTANTS; REACTION KINETICS; SUBSTITUTION REACTIONS;

MOLECULAR OXYGEN;

BROMINE; BROMOTRIFLUOROMETHANE; FLUOROMETHANE; OXYGEN; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; COMBUSTION; CONTROLLED STUDY; ENTHALPY; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SUBSTITUTION REACTION; TEMPERATURE DEPENDENCE;

EID: 77953076393     PISSN: 00102180     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.combustflame.2009.11.004     Document Type: Article

References (53)

1. Warnatz J. Combustion Chemistry 1984, 197-360. Springer-Verlag, New York. W.C. Gardiner (Ed.).
2. Tsang W., Hampson R.F. J. Phys. Chem. Ref. Data 1986, 15:1087-1279.
3. Baulch D.L., Cobos C.J., Cox R.A., Frank P., Hayman G., Just T., Kerr J.A., Murrels T., Pilling M.J., Troe J., Walker R.W., Warnatz J. J. Phys. Chem. Ref. Data 1994, 23:847-1033.
4. Denisov E.T., Denisova T.G. Russ. Chem. Rev. 2002, 71:417-438.
5. Bogdanchikov G.A., Baklanov A.V., Parker D.H. Chem. Phys. Lett. 2004, 385:486-490.
6. Bogdanchikov G.A., Baklanov A.V., Parker D.H. Russ. Chem. Bull. 2008, 57:1837-1841.
7. Denisov E.T., Azatyan V.V. Inhibition of Chain Reactions 2000, Gordon and Breach, London, pp. 1-337.
8. Babushok V., Tsang W. Combust. Flame 2000, 123:488-506.
9. Babushok V., Noto T., Burgess D.R.F., Hamins A., Tsang W. Combust. Flame 1996, 107:351-367.
10. Noto T., Babushok V., Hamins A., Tsang W. Combust. Flame 1998, 112:147-160.
11. Saso Y., Ogawa Y., Saito N., Wang H. Combust. Flame 1999, 118:489-499.
12. Saso Y. Proc. Combust. Inst. 2002, 29:337-344.
13. Williams B.A., Fleming J.W. Proc. Combust. Inst. 2002, 29(Part 1):345-351.
14. Becke A.D. Phys. Rev. A 1988, 38:3098-3100.
15. Lee C., Yang W., Parr R.G. Phys. Rev. B 1988, 37:785-789.
16. Dunning T.H. J. Chem. Phys. 1989, 90:1007-1023.
17. Kendall R.A., Dunning T.H., Harrison R.J. J. Chem. Phys. 1992, 96:6796-6806.
18. Wilson A.K., Woon D.E., Peterson K.A., Dunning T.H. J. Chem. Phys. 1999, 110:7667-7676.
19. Møller C., Plesset M.S. Phys. Rev. 1934, 46:618-622.
20. Purvis G.D., Bartlett R.J. J. Chem. Phys. 1982, 76:1910-1918.
21. Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M. Chem. Phys. Lett. 1989, 157:479-483.
22. Peterson K.A., Dunning T.H. J. Chem. Phys. 2002, 117:10548-10560.
23. DeYonker N.J., Peterson K.A., Wilson A.K. J. Phys. Chem. A 2007, 111:11383-11393.
24. Douglas M., Kroll N.M. Ann. Phys. (NY) 1974, 82:89-155.
25. Hess B.A. Phys. Rev. A 1985, 32:756-763.
26. Hess B.A. Phys. Rev. A 1986, 33:3742-3748.
27. de Jong W.A., Harrison R.J., Dixon D.A. J. Chem. Phys. 2001, 114:48-53.
28. Lee Y.S. Relativistic Electronic Structure Theory, Part 2: Applications 2004, 352-416. Elsevier, Amsterdam. P. Schwerdtfeger (Ed.).
29. Hurley M.M., Pacios L.F., Christiansen P.A., Ross R.B., Ermler W.C. J. Chem. Phys. 1986, 84:6840-6853.
30. Lee H.S., Cho W.K., Choi Y.J., Lee Y.S. Chem. Phys. 2005, 311:121-127.
31. Moore C.E. Atomic Energy Levels 1959, vol. III. US Government Printing Office, Washington, DC.
32. E.J. Bylaska, W.A. de Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, D. Wang, E. Apra, T.L. Windus, J. Hammond, P. Nichols, S. Hirata, M.T. Hackler, Y. Zhao, P.-D. Fan, R.J. Harrison, M. Dupuis, D.M.A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q. Wu, T. Van Voorhis, A.A. Auer, M. Nooijen, E. Brown, G. Cisneros, G.I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J.A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, Z. Zhang, NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1, Pacific Northwest National Laboratory, Richland, WA, USA, 2007.
33. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
34. EMSL basis set library. http://www.emsl.pnl.gov/forms/basisform.html.
35. Luo Y.-R. Comprehensive Handbook of Chemical Bond Energies 2007, CRC Press, Taylor and Francis Group, Boca Raton, FL.
36. Vedeneev V.I., Goldenberg M.Y., Teitelboim M.A. Kinet. Katal. 1987, 28:156-159.
37. Lee E.P.F., Dyke J.M., Chau F.-T., Chow W.-K., Mok D.K.W. Chem. Phys. Lett. 2003, 376:465-474.
38. Janoschek R., Rossi M.J. Int. J. Chem. Kinet. 2004, 36:661-686.
39. Huber K.P., Herzberg G. Molecular spectra and molecular structure. Constants of Diatomic Molecules 1979, vol. 4. Van Nostrand Reinhold, New York.
40. Demaison J., Margules L., Boggs J.E. Struct. Chem. 2003, 14:159-174.
41. Typke V., Dakkouri M., Oberhammer H. J. Mol. Struct. 1978, 44:85-96.
42. Shimanouchi T. J. Phys. Chem. Ref. Data 1972, 6:993-1102.
43. Huang D.-R., Chu L.-K., Lee Y.-P., Liao H.-Y., Sharp E.N., Rupper P., Miller T.A. J. Chem. Phys. 2007, 127:044311.
44. Blanksby S.J., Ramond T.M., Davico G.E., Nimlos M.R., Kato S., Bierbaum V.M., Lineberger W.C., Ellison G.B., Okumura M. J. Am. Chem. Soc. 2001, 123:9585-9596.
45. Nandi S., Blanksby S.J., Zhang X., Nimlos M.R., Dayton D.C., Ellison G.B. J. Phys. Chem. A 2002, 106:7547-7556.
46. Sander S., Pernice H., Willner H. Chem. Eur. J. 2000, 6:3645-3653.
47. Srinivasan N.K., Michael J.V., Harding L.B., Klippenstein S.J. Combust. Flame 2007, 149:104-111.
48. Francisco J.S., Crowley J.N. J. Phys. Chem. A 2006, 110:3778-3784.
49. Harding L.B. Ber. Bunsen-Ges. Phys. Chem. 1997, 101:363-371.
50. Nikitin E.E. Theory of Elementary Atomic and Molecular Processes in Gases 1974, Claredon Press, Oxford, UK.
51. Wigner E.P. Z. Phys. Chem. 1932, B19:203-216.
52. Pitzer K.S., Gwinn W.D. J. Chem. Phys. 1942, 10:428-440.
53. Tsang W. J. Phys. Chem. Ref. Data 1987, 16:471-508.