Reaction pathways of direct O and S atoms abstraction from oxirane and thiirane by silylidene: A theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 805, Issue 1-3, 2007, Pages 79-86

  Geng, Zhi Yuan ^a   Yao, Kun ^a   Wang, Yong Cheng ^a   Fang, Ran ^a  

^a NORTHWEST NORMAL UNIVERSITY   (China)

Author keywords

Ab initio method; Abstraction reactions; Density functional theory (DFT); Silylidene

Indexed keywords

EID: 33846606024     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.10.028     Document Type: Article

References (18)

1. Apeloig Y. In: Patai S., and Rappoport Z. (Eds). The Chemistry of Organic Silicon Compounds (1989), Wiley & Sons, New York Part 1
2. Baldridge K.K., Boatz J.A., Koseki S., and Gordon M.S. Annu. Rev. Phys. Chem. 38 (1987) 211-217
3. Leclercq H., and Dubois I. J. Mol. Spectrosc. 76 (1979) 39-45
4. Murrell J.N., Kroto H.W., and Guest M.F. J. Chem. Soc. Chem. Commun. (1977) 619
5. Lim K.P., and Lampe F.W. Int. J. Mass Spectrom. 101 (1990) 245-251
6. Lu X.H., Yu H.B., and Wu W.R. New J. Chem. 29 (2005) 332-335
7. Nguyen M.T., Sengupta D., and Vanquickenborne L.G. Chem. Phys. Lett. 244 (1995) 83-88
8. Apeloig Y., and Karni M. Silicon Chem. 1 (2002) 61-66
9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN98, Revision A.7; Gaussian Inc., Pittsburgh, PA, 1998.
10. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154-2160
11. Gonzalez C., and Schlegel H.B. J. Phys. Chem. 94 (1990) 5523-5527
12. Maier G., Reisenauer H.P., and Egenolf H. Organometallics 18 (1999) 2155-2161
13. Geng Z.Y., Fang R., and Wang Y.C. Acta Chimica. Sinica. 63 (2005) 1820-1828 (in Chinese)
14. Koch W., and Holthausen M.C. A Chemist's Guide to DFT (2000), Wiley-VCH, Weinheim
15. Walsh R., Cannady J.P., and Becerra R. J. Phys. Chem. A 105 (2001) 1897-1903
16. Walsh R., Cannady J.P., and Becerra R. J. Phys. Chem. A 106 (2002) 4922-4927
17. Pearson R., and Symmetry G. Rules for Chemical Reactions (Orbital Topology and Elementary Processes) (1976), Wiley, New York
18. Geng Z.Y., Fang R., and Wang Y.C. Acta Chimica Sinica. 63 (2005) 1402-1408 (in Chinese)