Hybrid DFT study on the gas-phase SN2 reactions at neutral oxygen

International Journal of Mass Spectrometry

Volumn 225, Issue 2, 2003, Pages 167-176

  Ren, Yi ^a   Wolk, Joel L ^b   Hoz, Shmaryahu ^b  

^a SICHUAN UNIVERSITY   (China)

^b BAR ILAN UNIVERSITY   (Israel)

Author keywords

Hybrid DFT method; Reaction mechanism; SN2 at neutral oxygen

Indexed keywords

CARBON; FLUORINE; HALIDE; HALOGEN; NITROGEN; OXYGEN;

ACCURACY; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; COMPLEX FORMATION; CORRELATION ANALYSIS; ENERGY; ENTHALPY; GAS; GEOMETRY; INTERMETHOD COMPARISON; PREDICTION; THEORY;

EID: 0037441308     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1387-3806(02)01113-2     Document Type: Article

References (24)

1. Erdik E., Ay M. Chem. Rev. 89:1989;1947., and references cited therein.
2. Ulbrich R., Famulok M., Bosold F., Boche G. Tetrahedron Lett. 31:1990;1689.
3. Helmick J.S., Martin K.A., Heinrich J.L., Novak M. J. Am. Chem. Soc. 113:1991;3459.
4. Sherasky T., Yusupova L. Tetrahedron Lett. 36:1995;7701.
5. Gareyev R., Kato S., Bierbaum V.M. J. Am. Soc. Mass Spectrom. 12:2001;139.
6. Bühl M., Schaefer H.F. III J. Am. Chem. Soc. 115:1993;9143.
7. Minyaev R.M., Wales D.J. J. Phys. Chem. 98:1994;7942.
8. Glukhovtsev M.N., Pross A., Radom L. J. Am. Chem. Soc. 117:1995;9012.
9. Ren Y., Basch H., Hoz S. J. Org. Chem. 67:2002;2210.
10. Ren Y., Wolk J.L., Hoz S. Int. J. Mass Spectrom. 220:2002;1.
11. Lynch B.J., Fast P.L., Harris M., Truhlar D.G. J. Phys. Chem. A. 104:2000;4811.
12. Parthiban S., de Oliveira G., Martin J.M.L. J. Phys. Chem. A. 105:2001;895.
13. Ren Y., Wolk J.L., Hoz S. Int. J. Mass Spectrom. 221:2002;59.
14. Marcus R.A. Annu. Rev. Phys. Chem. 15:1964;155.
15. Marcus R.A. J. Phys. Chem. 72:1968;891.
16. Albery W.J. Annu. Rev. Phys. Chem. 31:1980;227.
17. 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 Jr., 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. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
18. Wadt W.R., Hay P.J. J. Chem. Phys. 82:1985;284.
19. Lynch B.J., Truhlar D.G. J. Phys. Chem. A. 105:2001;2936.
20. Glukhovtsev M.N., Pross A., Radom L. J. Am. Chem. Soc. 118:1996;6273.
21. Glukhovtsev M.N., Pross A., Radom L. J. Phys. Chem. 100:1996;3498.
22. Flowers B.A., Francisco J.S. J. Phys. Chem. A. 105:2001;494.
23. NIST Standard Reference Database Number 69, July 2001. Release ( http://webbook.nist.gov/chemistry ).
24. Wolfe S., Mitchell D.J., Schlegel H.B. J. Am. Chem. Soc. 103:1981;76942.