Selectivity in asymmetric synthesis from QM-guided molecular mechanics

Journal of Molecular Structure: THEOCHEM

Volumn 506, Issue 1-3, 2000, Pages 9-16

  Norrby, P O ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

Asymmetric synthesis; Force fields; Molecular mechanics; Parameterization; Transition state modelling

Indexed keywords

CONFERENCE PAPER; MECHANICS; MOLECULAR DYNAMICS; REACTION ANALYSIS; STEREOCHEMISTRY; SYNTHESIS;

EID: 0034647681     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(00)00398-5     Document Type: Conference Paper

References (38)

1. Hehre W.J., Radom L., Schleyer P.v.R., Pople J.A. Ab Initio Molecular Orbital Theory. 1986;Wiley, New York.
2. Burkert U., Allinger N.L. Molecular Mechanics. ACS Monograph 177. 1982;ACS, Washington, DC.
3. Jensen F. Introduction to Computational Chemistry. 1999;Wiley, Chichester, UK.
4. Gundertofte K., Liljefors T., Norrby P.-O., Pettersson I. J. Comput. Chem. 17:1996;429.
5. Pettersson I., Liljefors T. Lipkowitz K.B., Boyd D.B. Reviews in Computational Chemistry. 1996;VCH, New York.
6. Jensen F. J. Comput. Chem. 15:1994;1199.
7. Åqvist J., Warshel A. Chem. Rev. 93:1993;2523.
8. Rappé A.K., Casewit C.J., Colwell K.S., Goddard W.A. III, Skiff W.M. J. Am. Chem. Soc. 114:1992;10 024.
9. Rappé A.K., Casewit C.J. Molecular Mechanics Across Chemistry. 1997;University Science Books.
10. Froese X., Morokuma K. Schleyer P.v.R. Encyclopedia of Computational Chemistry. 1998;1257.
11. Gao J. Schleyer P.v.R. Encyclopedia of Computational Chemistry. 1998;1257.
12. Merz K.M. Jr., Stanton R.V. Schleyer P.v.R. Encyclopedia of Computational Chemistry. 1998;2330.
13. Tomasi J., Pomelli C.S. Schleyer P.v.R. Encyclopedia of Computational Chemistry. 1998;2343.
14. Eksterowicz J.E., Houk K.N. Chem. Rev. 93:1993;2439.
15. Norrby P.-O. Truhlar D.G., Morokuma K. Transition State Modeling for Catalysis, ACS Symposium Series No. 721. 1999;163 ACS, Washington, DC. (chap. 13).
16. Bernardi A., Gennari C., Goodman J.M., Paterson I. Tetrahedron: Asymmetry. 6:1995;2613.
17. Norrby P.-O., Brandt P., Rein T. J. Org. Chem. 64:1999;5845.
18. Norrby P.-O., Rasmussen T., Haller J., Strassner T., Houk K.N. J. Am. Chem. Soc. 121:1999;10186.
19. Bowen J.P., Allinger N.L. Lipkowitz K.B., Boyd D.B. Reviews in Computational Chemistry. 1991;81 VCH, New York.
20. Norrby P.-O., Liljefors T. J. Comput. Chem. 19:1998;1146.
21. Maple J.R., Hwang M.-J., Stockfisch T.P., Dinur U., Waldman M., Ewig C.S., Hagler A.T. J. Comput. Chem. 15:1994;162.
22. Halgren T.A. J. Comput. Chem. 17:1996;616.
23. Lifson S., Warshel A. J. Chem. Phys. 49:1968;5116.
24. Dillen J.L.M. J. Comput. Chem. 13:1992;257.
25. Dasgupta S., Goddard W.A. III. J. Chem. Phys. 90:1989;7207.
26. Miller W.H., Handy N.C., Adams J.E. J. Chem. Phys. 72:1980;99.
27. Rein T., Reiser O. Acta Chem. Scand. 50:1996;369.
28. Tullis J.S., Vares L., Kann N., Norrby P.-O., Rein T. J. Org. Chem. 63:1998;8284.
29. Brandt P., Norrby P.-O., Martin I., Rein T. J. Org. Chem. 63:1998;1280.
30. Kolb H.C., VanNieuwenzhe M.S., Sharpless K.B. Chem. Rev. 94:1994;2483.
31. Pidun U., Boehme C., Frenking G. Angew. Chem., Int. Ed. Engl. 35:1996;2817.
32. Dapprich S., Ujaque G., Maseras F., Lledós A., Musaev D.G., Morokuma K. J. Am. Chem. Soc. 118:1996;11 660.
33. Torrent M., Deng L., Duran M., Sola M., Ziegler T. Organometallics. 16:1997;13.
34. DelMonte A.J., Haller J., Houk K.N., Sharpless K.B., Singleton D.A., Strassner T., Thomas A.A. J. Am. Chem. Soc. 119:1997;9907.
35. Haller J., Strassner T., Houk K.N. J. Am. Chem. Soc. 119:1997;8031.
36. Kwong H.-L., Sorato C., Ogino Y., Chen H., Sharpless K.B. Tetrahedron Lett. 31:1990;2999.
37. Ogino Y., Chen H., Kwong H.-L., Sharpless K.B. Tetrahedron Lett. 32:1991;3965.
38. Ujaque G., Maseras F., Lledós A. J. Am. Chem. Soc. 121:1999;1317.