Theoretical study of activation C{single bond}C double bond of C2H4 by CrO2+ in gas phase

Chemical Physics Letters

Volumn 422, Issue 4-6, 2006, Pages 534-538

  Wang, Yong Cheng ^a   Chen, Xiao Xia ^a  

^a NORTHWEST NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY; GAS-PHASE REACTION; HAMMOND POSTULATE; INTRINSIC REACTION;

CHROMIUM COMPOUNDS;

EID: 33646148945     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.03.021     Document Type: Article

References (35)

1. Armentrout P.B. Science 251 (1991) 175
2. Eller K., and Schwarz H. Chem. Rev. 91 (1991) 1121
3. Roth L.M., and Freiser B.S. Mass. Spectrom. Rev. 10 (1991) 303
4. Irikura K.K., and Beauchamp J.L. J. Phys. Chem. 95 (1991) 8344
5. Irikura K.K., and Beauchamp J.L. J. Am. Chem. Soc. 111 (1989) 75
6. Irikura K.K., and Beauchamp J.L. J. Am. Chem. Soc. 113 (1991) 2769
7. Gord J.R., and Freiser B.S. J. Chem. Phys. 91 (1989) 7530
8. Tonkyn R., Ronan M., and Weisshaar J.C. J. Phys. Chem. 92 (1988) 92
9. Haynes C.L., Chen Y.M., and Armentrout P.B. J. Phys. Chem. 99 (1995) 9110
10. Guo B.C., Kerns K.P., and Castleman A.W. J. Phys. Chem. 96 (1992) 4879
11. Jackson T.C., Jacobson D.B., and Freiser B.S. J. Am. Chem. Soc. 106 (1992) 1252
12. Chröder D., and Schwarz H. Angew. Chem. Int. Ed. Engl. 34 (1995) 1973
13. Chröder D., and Schwarz H. Angew. Chem., Int. Ed. Engl. 29 (1990) 1433
14. Weisshaar J.C. Accounts Chem. Res. 26 (1993) 213
15. Ritter D., Carroll J.J., and Weisshaar J.C. J. Phys. Chem. 96 (1992) 10636
16. Perry J.K., Ohanessian G., and Goddard III W.A. J. Phys. Chem. 97 (1993) 5238
17. Perry J.K., Ohanessian G., and Goddard III W.A. Organometallics 13 (1994) 1870
18. Blomberg M.R.A., Siegbahn P.E.M., and Svensson M. J. Phys. Chem. 98 (1994) 2062
19. Musaev D.G., and Morokuma K. J. Phys. Chem. 100 (1996) 11600
20. Holthausen M.C., Fiedler A., Schwarz H., and Koch W. J. Phys. Chem. 100 (1996) 6236
21. Yoshizawa K., and Shiota Y. J. Am. Chem. Soc. 120 (1998) 564
22. Shiota Y., and Yoshizawa K. J. Am. Chem. Soc. 122 (2000) 12317
23. Fiedler A., Schröder D., Schwarz H., Tjelta B.L., and Armentrout P.B. J. Am. Chem. Soc. 118 (1996) 5047
24. Chen Y.M., Clemmer D.E., and Armentrout P.B. J. Am. Chem. Soc. 116 (1994) 7815
25. Danovich D., and Shaik S. J. Am. Chem. Soc. 119 (1997) 1773
26. Fiedler A., Kretzschmar I., Schröder D., and Schwarz H. J. Am. Chem. Soc. 118 (1996) 9941
27. Frisch M.J., et al. Gaussian98 (Revision A.7) (1998), Gaussian Inc., Pittsburgh, PA
28. Becke A.D. J. Chem. Phys. 98 (1993) 1372
29. Lee C., Ying W., and Parr R.G. Phys. Rev. B 37 (1998) 785
30. Yoshizawa K., Shiota Y., and Yamabe T. J. Chem. Phys. 111 (1999) 538
31. Gracia L., Sambrano L.R., Safont V.S., Calatayud M., Beltrán A., and Andrés J. J. Phys. Chem. A 107 (2003) 3107
32. Gracia L., Andrés J., Safont V.S., and Beltrán A. Organometallics 23 (2004) 730
33. Schröder D., Shaik S., and Schwarz H. Accounts Chem. Res. 33 (2000) 139
34. Harvey J.N., Poli R., and Smith K.M. Coordin. Chem. Rev. 238-239 (2003) 347
35. Dewar M.J.S. Bull. Soc. Chim. Fr. 18 (1951) C71