A gas phase ab initio study of the Menshutkin reaction

Journal of Molecular Structure: THEOCHEM

Volumn 397, Issue 1-3, 1997, Pages 263-272

  Maran, Uko ^a   Karelson, Mati ^a   Pakkanen, Tapani A ^b  

^a UNIVERSITY OF TARTU   (Estonia)

^b UNIVERSITY OF EASTERN FINLAND   (Finland)

Author keywords

Ab initio; Menshutkin reaction; Reaction surfaces

Indexed keywords

EID: 0000242445     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)05029-4     Document Type: Article

References (18)

1. N.Z. Menshutkin, Phys. Chem. 5 (1890) 589.
2. J.-L. Abboud, R. Notario, J. Bertrán, M. Solá, Progr. Phys. Org. Chem. 19 (1993) 1.
3. M. Solá, A. Lledos, M. Duran, J. Bertrán, J.-L.M. Abboud, J. Am. Chem. Soc. 113 (1991) 2873.
4. J. Gao, J. Am. Chem. Soc. 113 (1991) 7796.
5. S. Shaik, A. Ioffe, A.C. Reddy, A. Pross, J. Am. Chem. Soc. 116 (1994) 262.
6. Z. Shi, R.J. Boyd, J. Am. Chem. Soc. 111 (1989) 1575.
7. U. Maran, T.A. Pakkanen, M. Karelson, J. Chem. Soc., Perkin Trans. 2 (1994) 2445.
8. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Comperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 92, Revision A, Gaussian, Inc., Pittsburgh, PA, 1992.
9. W.J. Hehre, L. Radom, P.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986, p. 548.
10. J.B. Foresman, A.E. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Inc., Pittsburgh, PA, 1993.
11. M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, D.J. DeFrees, J.A. Pople, J. Chem. Phys. 77 (1982) 3654.
12. S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, H. Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier, New York, 1984.
13. E.A. Reed, P.V.R. Schleyer, J. Am. Chem. Soc. 112 (1990) 1434.
14. G.A. Peterson, J. Mantzaris, J. Am. Chem. Soc. 113 (1991) 2486.
15. W. Schneider, W.J. Thiel, Chem. Phys. 86 (1987) 923.
16. S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, W.G. Mallard, J. Phys. Chem. Ref. Data 17 (1988) Suppl. 1.
17. G.A. Krestov, Thermodynamics of Ions in Solutions, Khimija, Leningrad, 1984.
18. L.V. Gurvits, G.V. Karatsevits, B.H. Kondratev, Y.A. Lebedev, V.A. Medvedev, B.K. Potapov, Y.C. Hodev, Dissociation energy of bonds: ionization potentials, Nauka, Moskva, 1974.