The theoretical investigation on gas-phase chemistry of YNH+ with propene

Journal of Molecular Structure: THEOCHEM

Volumn 866, Issue 1-3, 2008, Pages 5-10

  Li, Hui Zhen ^a   Wang, Yong Cheng ^a   Geng, Zhi Yuan ^a   Zhang, Qing Li ^a   Wang, Qing Yun ^a   Si, Yu Bing ^a  

^a NORTHWEST NORMAL UNIVERSITY   (China)

Author keywords

Dehydrogenation; Demethanation; Density functional theory (DFT); Natural bond orbital (NBO) analysis

Indexed keywords

EID: 51049118775     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.06.026     Document Type: Article

References (36)

1. Aubert C., Buisine O., and Malacria M. Chem. Rev. Ed. 102 (2002) 813
2. Bruneau C. Angew. Chem. Int. Ed. 44 (2005) 2328
3. Buckner S.W., Gord J.R., and Freiser B.S. J. Am. Chem. Soc. 110 (1988) 6606
4. Zhang Q., and Bowers M.T. J. Phys. Chem. 108 (2004) 9755
5. Uddin J., and Frenking G. J. Am. Chem. Soc. 123 (2001) 1683
6. Tjelta B.L., and Armentrout P.B. J. Am. Soc. 117 (1995) 5537
7. Jackson T.C., Jacobson D.B., and Freiser B.S. J. Am. Chem. Soc. 106 (1984) 1252
8. Clemmer D.E., Aristov N., and Armentrout P.B. J. Phys. Chem. 97 (1993) 544
9. Ryan M.F., Fiedler A., Schroder D., and Schwarz H. Organometallics 13 (1994) 4072
10. Blomberg M.R.A., Siegbahn P.E.M., and Svensson M. J. Phys. Chem. 100 (1996) 11600
11. Musaev D.G., and Morokuma K. J. Phys. Chem. 100 (1996) 11600
12. Porembski M., and Weisshaar J.C. J. Phys. Chem. A 105 (2001) 4851
13. Tolbert M.A., Mandich M.L., Halle L.F., and Beauchamp J.L. J. Am. Chem. Soc. 108 (1986) 5675
14. Xia F., and Gao Z.X. J. Phys. Chem. A 110 (2006) 10078
15. Ma Y., Guo W.Y., Zhao L.M., Hu S.Q., Zhang J., Fu Q.T., and Chen X.F. J. Phys. Chem. A 111 (2007) 6208
16. Alcamí M., Luna A., Mó O., and Yáñez M. J. Phys. Chem. A 108 (2004) 8367
17. Georgiadis R., Fisher E.R., and Armentrout P.B. J. Am. Chem. Soc. 111 (1989) 4251
18. Sanders L., Hanton S.D., and Weisshaar J.C. J. Chem. Phys. 92 (1990) 3498
19. Sanders L., Hanton S.D., and Weisshaar J.C. J. Chem. Phys. 92 (1990) 3485
20. Armentrout P.B. Science 251 (1991) 175
21. Weisshaar J.C. Acc. Chem. Res. 26 (1993) 213
22. Buckner S.W., MacMahon T.J., Byrd G.D., and Freiser B.S. Inorg. Chem. 28 (1989) 3511
23. Perry J.K., and Goddard W.A. J. Am. Chem. Soc. 116 (1994) 5013
24. Brönstrup M., Kretzschmar H., Schröder D., and Schwarz H. Helv. Chim. Acta 81 (1998) 2348
25. Brönstrup M., Schröder D., and Schwarz H. Chem. Eur. J. 5 (1999) 1176
26. Liyanage R., and Armentrout P.B. Int. J. Mass Spectrom. 241 (2005) 243
27. Freiser B.S., Hill Y.D., and Ranatunga D.R.A. Organometallics 15 (1996) 1242
28. Becke A.D. J. Chem. Phys. 98 (1993) 5648
29. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
30. Stirling A. J. Am. Chem. Soc. 124 (2002) 4058
31. Hwang D.Y., and Mebel A.M. Chem. Phys. Lett. 375 (2003) 17
32. Andrae D., Haeussermann U., Dolg M., Stoll H., and Preuss H. Theor. Chim. Acta 77 (1990) 123
33. Gronert S. Chem. Phys. Lett. 252 (1996) 415
34. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
35. M.J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998.
36. Lias S.G., Bartmess J.E., Liebman J.F., Holmes J.L., Levin R.D., and Mallard W.G. J. Phys. Chem. Ref. Data 17 Suppl. 1 (1988)