Theoretical mechanistic study on the radical-molecule reaction of CHCl 2/CCl3 with NO2

Journal of Computational Chemistry

Volumn 27, Issue 5, 2006, Pages 661-671

  Zhang, Jia Xu ^a   Li, Ze Sheng ^a   Liu, Jing Yao ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Dichloromethyl (CHCL2); Nitric dioxide (NO2); Potential energy surface (PES); Reaction mechanism; Theoretical calculations; Trichloromethyl (CCL3)

Indexed keywords

CARBON; DISSOCIATION; ISOMERIZATION; MOLECULAR STRUCTURE; NITROGEN; POTENTIAL ENERGY;

DICHLOROMETHYL (CHCL2); NITRIC DIOXIDE (NO2); POTENTIAL ENERGY SURFACE (PES); REACTION MECHANISM; THEORETICAL CALCULATIONS; TRICHLOROMETHYL (CCL3);

REACTION KINETICS;

CHLOROFORM; DICHLOROMETHANE; DRUG DERIVATIVE; FREE RADICAL; NITROGEN DIOXIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY;

CHLOROFORM; COMPUTER SIMULATION; FREE RADICALS; METHYLENE CHLORIDE; MODELS, CHEMICAL; NITROGEN DIOXIDE; QUANTUM THEORY;

EID: 33645356945     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20380     Document Type: Article

References (27)

1. Tsang, W. Combust Sci Technol 1990, 74, 99.
2. Violi, A.; D'Anna, A.; D'Alessio, A. Chemosphere 2001, 42, 463.
3. Tsang, W.; Hampson, R. F. J Phys Chem Ref Data 1986, 15, 1087.
4. Warnatz, J. In Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag; New York, 1984.
5. Knyazev, V. D.; Slagle, I. R. J Phys Chem A 1998, 102, 1770.
6. Ho, W. P.; Yu, Q.-R.; Bozzelli, J. W. Combust Sci Technol 1992, 85, 23.
7. Eskola, A. J.; Geppert, W. D.; Rissanen, M. P.; Timonent, R. S.; Halonen, L. J Phys Chem A 2005, 109, 5376.
8. Baren, R. E.; Erickson, M. A.; Hershberger, J. F. Int J Chem Kinet 2002, 34, 12.
9. Rim, K. T.; Hershberger, J. F. J Phys Chem A 1998, 102, 4592.
10. (a) Lanier, W. S.; Mulholland, J. A.; Beard, J. T. Symp (Int) Combust [Proc] 1988, 21, 1171;
11. (b) Chen, S. L.; McCarthy, J. M.; Clark, W. D.; Heap, M. P.; Seeker, W. R.; Pershing, D. W. Symp (Int) Combust [Proc] 1988, 21, 1159.
12. Myerson, A. L. In 15th Symposium (International) on Combustion; The Combustion Institute; Pittsburgh, PA, 1975, p. 1085.
13. Song, Y. H.; Blair, D. W.; Siminski, V. J.; Bartok, W. In 18th Symposium (International) on Combustion; The Combustion Institute; Pittsburgh, PA, 1981, p. 53.
14. Chen, S. L.; McCarthy, J. M.; Clark, W. D.; Heap, M. P.; Seeker, W. R.; Pershing, D. W. In 21st Symposium (International) on Combustion; The Combustion Institute; Pittsburgh, PA, 1986, p. 1159.
15. Faravelli, T.; Frassoldati, A.; Ranzi, E. Combust Flame 2003, 132, 188.
16. Zhang, J. X.; Liu, J. Y.; Li, Z. S.; Sun, C. C. Chem Phys Lett 2006, (submitted).
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, 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.; Oritz, J. Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Lanham, M. A.; Peng, Johnson, B. G; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.; Pittsburgh, PA, 1998.
18. Fast, P. L.; Truhlar, D. G. J Phys Chem A 2000, 104, 6111.
19. Curtiss, L. A.; Raghavachari, K.; Redforn, P. C.; Rassolov, V.; Pople, J. A. J Chem Phys 1998, 109, 7764.
20. Kuchitsu, K. Struct Free Polyatom Mol Basic Data 1998.
21. th ed.
22. In NIST Chemistry WebBook, NIST Standard Reference database Number 69, March 2003 Release (vibrational frequency data compiled by Jacox, M. E.).
23. Ruscic, B.; Michael, J. V.; Redfern, P. C.; Curtiss, L. A.; Raghavachari, K. J Phys Chem A 1998, 102, 10889.
24. Lau, J. K.-C.; Li, W.-K.; Qi, F.; Suits, A. G. J Phys Chem A 2002, 106, 11025.
25. Redfern, P. C.; Zapol, P.; Curtiss, L. A.; Raghavachari, K. J Phys Chem A 2000, 104, 5850.
26. Pickard, F. C., IV; Pokon, E. K.; Liptak, M. D.; Shields, G. C. J Chem Phys 2005, 122, 024302.
27. Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Carissan, Y.; Cooper, D. L.; Cossi, M.; Fleig, T.; Fülscher, M. P.; Gagliardi, L.; de Graaf, C.; Hess, B. A.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stålring, J.; Thorsteinsson, T.; Veryazov, V.; Wierzbowska, M.; Widmark, P.-O.; MOLCAS, Version 5.4; Lund University: Lund, Sweden, 2002.