Theoretical study of the hydrogen-abstraction reactions for CH3CX3 + Cl → CH2CX3 + HCl (X = Cl and F)

Journal of Physical Chemistry A

Volumn 107, Issue 2, 2003, Pages 267-271

  Xiao, Jing Fa ^a   Li, Ze Sheng ^a   Liu, Jing Yao ^a   Sheng, Li ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN ABSTRACTION REACTIONS; MINIMUM ENERGY PATHS; SINGLE POINT ENERGY CALCULATIONS; TRICHLOROETHANE; TRIFLUOROETHANE;

ATOMIC PHYSICS; CALCULATIONS; CHLORINE COMPOUNDS; ELECTRON ENERGY LEVELS; ELECTRON TUNNELING; FLUORINE COMPOUNDS; MOLECULAR DYNAMICS; RATE CONSTANTS; THERMAL EFFECTS;

ORGANIC COMPOUNDS;

EID: 0037448460     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021971z     Document Type: Article

References (19)

1. Thomas, P. J. Current Topic in Mass Spectrometry and Chemical Kinetics; Heydon and Sons: London, 1982; p 115.
2. Cillien, C.; Goldfinger, P.; Huybrechts, G.; Martens, G. Trans. Faraday. Soc. 1967, 63, 1631.
3. Wine, P. H.; Semmes, D. H.; Ravishankara, A. R. Chem. Phys. Lett. 1982, 90, 128.
4. Tschuikow-Roux, E.; Niedzielski, J.; Faraji, F. Can. J. Chem. 1985, 63, 1093.
5. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F.; Keer, J. A.; Troe, J. J. Phys. Chem. Ref. Data 1992, 21, 1437.
6. Talhaoui, A.; Louis, F.; Devolder, P.; Meriaux, B.; Sawerysyn, J.-P.; Rayez, J.-C. J. Phys. Chem. 1996, 100, 13531.
7. Tschuikow-Roux, E.; Yano, T.; Niedzielski, J. J. Chem. Phys. 1985, 82, 65.
8. Histsuda, K.; Takahashi, K.; Matsumi, Y.; Wallington, T. J. J. Phys. Chem. A 2001, 105, 5131.
9. Senkan, S. M.; Quam, D. J. Phys. Chem. 1992, 96, 10837.
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, 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.; Boboul, A. G.; 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98W, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
11. Chang, Y.-Y.; Corchado, J. C.; Fast, P. L.; Villa, J.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Jackels, C. F.; Nguyen, K. A.; Gu, M. Z.; Rossi, I.; Coitino, E. L.; Clayton, S.; Melissa, V. S.; Lynch, B. J.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE, version 8.4.1; University of Minnesota: Minneapolis, MN, 2000.
12. Garrett, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J. Phys. Chem. 1980, 84, 1730.
13. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. Generalized Transition State Theory. In The Theory of Chemical Reaction Dynamics; Baer, M., ed.; CRC Press: Boca Raton, FL, 1985; Vol. 4, p 65.
14. Steckler, R.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Garrett, B. C.; Isaacson, A. D.; Melissas, V. S.; Lu, D.-P.; Troung , T. N.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1995, 88, 341.
15. Lide, D.R., Ed. CRC Handbook of Chemistry and Physics, 80th ed.; CRC Press: Boca Raton, FL, 1999-2000.
16. Sheng, L.; Li, Z. S.: Xiao, J. F.; Liu, J. Y.; Sun, C. C. Chem. Phys. 2002, 282, 1.
17. JANAF Thermochemical Tables, 2nd ed.; National Standard Reference Data Series; National Bureau of Standards: Washington, DC, 1986; Vol. 37.
18. Lafon, B.; Rud Nielsen, J. J. Mol. Spectrosc. 1966, 21, 175.
19. DeMore, W. B.; Sandler, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling; Evaluation No. 11, Publication 94-26, Jet propulsion Laboratory; Pasadena, CA, 1994.