A quantum mechanical study of the decomposition of CF3OCF 3 and CF3CF2OCF2CF3 in the presence of AlF3

Journal of Physical Chemistry A

Volumn 112, Issue 12, 2008, Pages 2604-2609

  Jiang, Bangwu ^a   Keffer, David J ^a   Edwards, Brian J ^a  

^a University of Tennessee   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBON; CHAINS; FLUORINE; QUANTUM THEORY; STATISTICAL MECHANICS;

AB INITIO THEORY; ANALOGOUS TRANSITIONS; ORDERS OF MAGNITUDE; QUANTUM-MECHANICAL STUDY; REACTION MECHANISM; TRANSITION STATE; TRANSITION STATE STRUCTURE; TRANSITION STATE THEORIES;

ALUMINUM COMPOUNDS;

EID: 47149088083     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0768017     Document Type: Article

References (29)

1. Snyder, C. E.; Jr.: Gschwender, L. J.; Scott, O. L. Tribol. Trans. 1995, 38, 733.
2. Tanaka, Y.; Nojiri, N.; Ohta, K.; Kubota, H.; Makita, T. Int. J. Thermophys. 1989, 10, 857.
3. Bell, G. A.; Howell, J.; Del Pesco, T. W. Perfluoroalkylpolyethers. In Synthetic Lubricants and High-Performance Functional Fluids; Rudnick, L. R., Shubkin, R. L., Eds.; Marcel Dekker, Inc: New York, 1999; p 215.
4. Pacansky, J.; Waltman, R. J.; Jebens, D.; Heery, O. J. Fluorine Chem. 1997, 82, 85.
5. Gschwender, L. J.; Sharma, S. K.; Snyder, C. E.; Jr.; Helmick, L.; Fultz, G. W.; Bruce, S. Tribol. Trans. 1998, 41, 78.
6. Li, P.; Lyth, E.; Mumro, D.; Ng, L. M. Tribol. Lett. 1998, 4, 109.
7. Pacansky, J.; Waltman, R. J. J. Fluorine Chem. 1997, 83, 41.
8. Pacansky, J.; Waltman, R. J. J. Fluorine Chem. 1997, 82, 79.
9. Waltman, R. J. J. Fluorine Chem. 1998, 90, 9.
10. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
11. Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
12. Becke, A. D. J. Chem. Phys. 1992, 97, 9173.
13. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
14. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
15. Raghavachari, K.; Pople, J. A. Int. J. Quantum Chem. 1981, 20, 1067.
16. 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.; 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.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
17. Horn, H.; Lengsfield, B. H.; Rice, J. E.; Mclean, A. D.; Carter, J. T.; Replogle, E. S.; Barnes, L. A.; Maluends, S. A.; Lie, G. C.; Gutowski, M.; Rudge, W. E.; Sauer, S. P. A.; Lindh, R.; Andersson, K.; Chevalier, T. S.; Widmark, P. O.; Bouzida, D.; Pacansky, G.; Singh, K.; Gillan, C. J.; Carnervali, P.; Swope, W. C.; Liu, B. Mulliken 2.0; Almaden Research Center, IBM Research Division: San Jose, CA, 1996.
18. Glasstone, S.; Laidler, K. J.; Eyring, H. The Theory of Rate Process; McGraw-Hill: New York, 1941.
19. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000.
20. Leininger, J.-P.; Minot, C.; Lorant, F.; Francoise, B. J. Phys. Chem. A 2007, 111, 3082.
21. Foresman, J. B.; Frisch, A. J. Exploring Chemistry with Electronic Structure Methods; Gaussian, Inc: Pittsburgh, PA, 1993.
22. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 345.
23. Bauschlicher, C. W. J.; Partridge, H. J. Chem. Phys. 1995, 103, 1788.
24. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428.
25. Hase, W. L. Acc. Chem. Res. 1983, 16, 258.
26. Li, H.-C. Ph.D. Dissertation, University of Tennessee, Knoxville, TN, 2001.
27. Li, H.-C.; McCabe, C.; Cui, S. T.; Cummings, P. T.; Cochran, H. D. Mol. Phys. 2002, 100, 265.
28. Li, H.-C.; McCabe, C.; Cui, S. T.; Cummings, P. T.; Cochran, H. D. Mol. Phys. 2003, 101, 2157.
29. Jiang, B.; Crawford, N. J.; Keffer, D. J.; Edwards, B. J.; Adcock, J. L. Mol. Simul. 2007, 33, 881.