Theoretical studies on the reaction mechanism of CH2CH radical with HNCO

International Journal of Quantum Chemistry

Volumn 106, Issue 7, 2006, Pages 1672-1682

  Li, Lai Cai ^a   Zheng, Yan ^a   Zha, Dong ^a   Tian, An Min ^b   Xu, Ming Hou ^c  

^a SICHUAN NORMAL UNIVERSITY   (China)

^b SICHUAN UNIVERSITY   (China)

^c HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Activation energy; CH2CH radical; Density functional theory; Isocyanic acid; Reaction mechanism

Indexed keywords

ACTIVATION ENERGY; ELECTRIC CHARGE; HYDROGEN; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION;

CH2CH RADICAL; HYDROGEN ATOM; ISOCYANIC ACID; REACTION MECHANISM;

REACTION KINETICS;

EID: 33646364554     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20917     Document Type: Article

References (25)

1. Perry, R. A.; Siebers D. L. Nature 1986, 324, 657.
2. Glarbory, P.; Kristensen, P. G.; Jensen, S. H.; Dam K. J Combust Flame 1994, 98, 241.
3. Miller, J. A.; Bowman, C. T. Int J Chem Kinet 1991, 23, 289.
4. Wooldridge, M. S.; Hanson, R. K.; Bowman, C. T. Int J Chem Kinet 1996, 28, 362.
5. Brown, S. S.; Berghout, H. L.; Crim, F. F. J Phys Chem 1996, 100, 7948.
6. Brown, S. S.; Berghout, H. L.; Crim, F. F. J Chem Phys 1997, 107, 9764.
7. Steven, J. E.; Qiang, C.; Morokuma, K. J Chem Phys 1998, 108, 1452.
8. Fang, W. H.; You, X. Z.; Zhen, Y. Chem Phys Lett 1995, 238, 236.
9. Brown, S. S.; Cheatum, C. M.; Fitzwater, D. A.; Crim, F. F. J Chem Phys 1996, 105, 10911.
10. Klossica, J. J.; Lothmann, H. F.; Yamashita, K. Chem Phys Lett 1997, 276, 325.
11. Kaledin, A. L.; Ciu, Q; Heaven, M. C.; Morokuma, K. J Chem Phys 1999, 111, 15.
12. Zyrianov, M.; Droz-Georget, Th.; Reisler, H. J Chem Phys 1999, 110, 2059.
13. Zyrianov, M.; Droz-Georget Th.; Sanov A.; Reisler, H. J Chem Phys 1996, 105, 8111.
14. Reinhard, S.; Martina, B. Chem Phys Lett 2000, 332, 611.
15. Mertens, J. D.; Kohse-Honghans, K.; Bowman, C. T. Int J Chem Kinet 1991, 23, 655.
16. Raunier, S.; Chiavassa, T.; Marinelli, F.; Allouche, A. J.; Aycard, P. Chem Phys Lett 2003, 368, 594.
17. Xu, Z. F.; Sun, C. C. J Phys Chem A1 1998, 102, 1194.
18. Xu, Z. F.; Sun, C. C. J Mol Struct (Theochem) 1999, 459, 37.
19. Raunier, S.; Chiavassa, T.; Allouche, A.; Marinelli, F.; Aycard, J. P. Chem Phys 2003, 288, 197.
20. Geith, J; Klapötke, T. M. J Mol Struct (Theochem) 2001, 538, 29.
21. 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.; Moro kuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Revision A.1; Gaussian: Pittsburgh, PA, 1998.
22. Bader, R. F. W.; Slee, T. S.; Cremer, D.; Kraka, E. J Am Chem Soc 1983, 105, 5061.
23. Bader, R. F. W.; MacDougall, P. J. J Am Chem Soc 1985, 107, 6788.
24. Bader, R. F. W.; MacDougall, P. J.; Lau, C. D. H. J Am Chem Soc 1984, 106, 1594.
25. Bader, R. F. W.; Anderson, S. G.; Duke, A. J. J Am Chem Soc 1979, 101, 1389.