Product channels in the reaction of the CH 3SO radical with NO 2: DFT and ab initio studies

International Journal of Quantum Chemistry

Volumn 112, Issue 8, 2012, Pages 1904-1912

  Lesar, Antonija ^a  

^a JO EF STEFAN INSTITUTE   (Slovenia)

Author keywords

CH 3SO; NO 2; quantum chemical calculation; radical reaction; reaction mechanism

Indexed keywords

BARRIER WELLS; BOND DISSOCIATION ENERGIES; CBS-QB3; CCSD; CH 3SO; COMPOSITE METHOD; DFT AND AB INITIO; H-ABSTRACTION; LOW ENERGIES; PRODUCT CHANNEL; QUANTUM CHEMICAL CALCULATIONS; RADICAL REACTIONS; RADICAL-RADICAL REACTIONS; REACTION MECHANISM; SINGLE-POINT CALCULATIONS; STATIONARY POINTS; TRANSITION STATE;

ASSOCIATION REACTIONS; CALCULATIONS; CHEMICAL BONDS; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; REACTION KINETICS; SULFUR DIOXIDE;

NITROGEN OXIDES;

EID: 84858076960     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23154     Document Type: Article

References (25)

1. Barnes, I.,;, Hjorth, J.,;, Mihalopoulos, N., Chem Rev 2006, 106, 940.
2. Chu, L.-K.,;, Lee, Y.-P., J Chem Phys 2010, 113, 184303.
3. Laasko, D.,;, Smith, C. E.,;, Goumri, A.,;, Roha, J.-D. R.,;, Marshal; P., Chem Phys Lett 1994, 227, 377.
4. Resende, S. M.,;, Ornellas, F. R., Chem Phys Lett 2003, 367, 489.
5. Li, X.,;, Fan, H.,;, Meng, L.,;, Zeng, Y.,;, Zheng, S., J Phys Chem A 2007, 111, 2343.
6. Li, X.,;, Meng, L.,;, Zheng, S., J Mol Struct: THEOCHEM 2006, 775, 101.
7. Li, X.,;, Meng, L.,;, Zheng, S., J Mol Struct: THEOCHEM 2008, 870, 53.
8. Yanxia, L.,;, Wenliang, W.,;, Weina, W.,;, Yingying, L.,;, Yue, Z., A Chim Sinica 2010, 68, 1253.
9. Kukui, A.,;, Bossoutrot, V.,;, Laverdet, G.,;, Le Bras, G., J Phys Chem A 2000, 104, 935.
10. Borissenko, D.,;, Kukui, A.,;, Laverdet, G.,;, Le Bras, G., J Phys Chem A 2003, 107, 1155.
11. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Montgomery, J. A.,;, Vreven, T., Jr.,;, Kudin, K. N.,;, Burant, J. C.,;, Millam, J. M.,;, Iyengar, S. S.,;, Tomasi, J.,;, Barone, V.,;, Mennucci, B.,;, Cossi, M.,;, Scalmani, G.,;, Rega, N.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Klene, M.,;, Li, X.,;, Knox, J. E.,;, Hratchian, H. P.,;, Cross, J. B.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Ayala, P. Y.,;, Morokuma, K.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Zakrzewski, V. G.,;, Dapprich, S.,;, Daniels, A. D.,;, Strain, M. C.,;, Farkas, O.,;, Malick, D. K.,;, Rabuck, A. D.,;, Raghavachari, K.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cui, Q.,;, Baboul, A. G.,;, Clifford, S.,;, Cioslowski, J.,;, Stefanov, B. B.,;, Liu, G.,;, Liashenko, A.,;, Piskorz, P.,;, Komaromi, I.,;, Martin, R. L.,;, Fox, D. J.,;, Keith, T.,;, Al-Laham, M. A.,;, Peng, C. Y.,;, Nanayakkara, A.,;, Challacombe, M.,;, Gill, P. M. W.,;, Johnson, B.,;, Chen, W.,;, Wong, M. W.,;, Gonzalez, C.,;, Pople, J. A., Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
12. Becke, A. D., J Chem Phys 1993, 98, 5648.
13. Lee, C.,;, Yang, W.,;, Parr, R. G., Phys Rev B 1988, 37, 785.
14. Miehlich, B.,;, Savin, A.,;, Stoll, H.,;, Preuss, H., Chem Phys Lett 1989, 157, 200.
15. Truhlar, D. G., Faraday Discuss Chem Soc 1998, 110, 362.
16. Durant, J. L., Chem Phys Lett 1996, 256, 595.
17. Lynch, B. J.,;, Fast, P. L.,;, Harris, M.,;, Truhlar, D. G., J Phys Chem A 2000, 104, 4811.
18. Cizek, J., Adv Chem Phys 14, 1969, 35.
19. Purvis, G. D.,;, Bartlett, R. J., J Chem Phys 1982, 76, 1910.
20. Scuseria, G. E.,;, Janssen, C. L.,;, Schaefer, H. F., III., J Chem Phys 1988, 89, 7382.
21. Scuseria, G. E.,;, Schaefer, H. F., III., J Chem Phys 1989, 90, 3700.
22. Gonzales, C.,;, Schlegel, H. B., J Chem Phys 1989, 90, 2154.
23. Pople, J. A.,;, Gordon, M. H.,;, Raghavachari, K., J Chem Phys 1987, 87, 5968.
24. Montgomery, J. A.,;, Frisch, M. J., Ochterski, J. W.,;, Petersson, G. A., J Chem Phys 1999, 110, 2822.
25. Ratliff, B. J.,;, Tang, X.,;, Butler, L. J.,;, Szpunar, D. E.,;, Lau, K.-C., J Chem Phys 2009, 131, 44304.