DFT study on the mechanisms of the CH2CO+NCX (X=O, S) reactions

Journal of Molecular Structure: THEOCHEM

Volumn 757, Issue 1-3, 2005, Pages 143-148

  Sun, Hao ^a   Tang, Yizhen ^a   Wang, Zhanliang ^a   Pan, Xiumei ^a   Li, Zesheng ^b   Wang, Rongshun ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

CH2CO; Mechanism; NCO; NCS; Transition state

Indexed keywords

EID: 28844463968     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.09.018     Document Type: Article

References (27)

1. M.A. Edwards, and J.F. Hershberger Chem. Phys. 234 1998 231
2. N. Washida, S. Hatakeyama, H. Takagi, T. Kyogoku, and S. Sato J. Chem. Phys. 78 1983 4533
3. H. Umemoto, S. Tsunashima, S. Sato, N. Washida, and S. Hatakeyama Bull. Chem. Soc. Jpn 57 1984 2578
4. C. Faubel, H.G. Wagner, and W. Hack Ber. Bunsen-Ges. Phys. Chem. 81 1977 689
5. S. Hatakeyama, S. Honda, N. Washida, and H. Akimoto Bull. Chem. Soc. Jpn 58 1985 2157
6. C. Oehlers, F. Temps, H.G. Wagner, and M. Wolf Ber. Bunsen-Ges. Phys. Chem. 96 1992 171
7. A.C. Brown, C.F. Canosa-Mas, A.D. Parr, and R. Wayner Chem. Phys. Lett. 161 1989 491
8. J. Grussdorf, J. Nolte, F. Temps, and H.G. Wagner Ber. Bunsen-Ges. Phys. Chem. 98 1994 546
9. J. Ebrecht, W. Hack, and H.G. Wagner Ber. Bunsen-Ges. Phys. Chem. 94 1990 587
10. J.S. Gaffnay, R. Atkinson, and J.N.J. Pitts J. Am. Chem. Soc. 97 1975 5049
11. J.W. Hudgens, C.S. Dulcay, G.R. Long, and D. Bogan J. Chem. Phys. 87 1987 4546
12. L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople J. Chem. Phys. 106 1997 1063
13. H. Hou, B.S. Wang, and Y.S. Gu J. Phys. Chem. A 104 2000 320
14. H. Hou, B.S. Wang, and Y.S. Gu Phys. Chem. Chem. Phys. 2 2000 2329
15. Y.Z. Zhou, H. Fu, X.M. Zhou, and X.L. Cheng J. Mol. Struc. (Theochem) 620 2003 207
16. X.L. Cheng, Y.Y. Zhao, X.M. Zhou, and Z.Y. Zhou J. Mol. Struc. (Theochem) 638 2003 27
17. H. Sun, Y.Z. Tang, Z.L. Wang, X.M. Pan, Z.S. Li, R.S. Wang, Int. J. Quantum Chem, In press.
18. H. Sun, H.Q. He, Y.F. Chang, Z. An, R.S. Wang, Int. J. Quantum Chem. 105 (2005) 527.
19. R.A. Perry, and D.L. Siebers Nature 324 1986 657
20. Y.W. Chang, and N.S. Wang Chem. Phys. 200 1995 431
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al. Gaussian, Inc., Pittsburgh, PA, 2003.
22. A.D. Becke J. Chem. Phys. 98 1993 5648
23. C. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
24. K. Fukui, S. Kato, and H. Fujimoto J. Am. Chem. Soc. 97 1975 1
25. C. Gonzalez, and H.B. Schlegel J. Chem. Phys. 90 1989 2154
26. C. Gonzalez, and H.B. Schlegel J. Phys. Chem. 94 1990 5523
27. J.A. Pople, M. Head-Gordon, and K. Raghavachari J. Chem. Phys. 87 1987 5968