Ab initio and DFT calculations on the Cope rearrangement, a reaction with a chameleonic transition state

Theory and Applications of Computational Chemistry

Volumn , Issue , 2005, Pages 859-873

  Borden, Weston Thatcher ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84885089648     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-044451719-7/50073-1     Document Type: Chapter

References (40)

1. Gajewski J.J. Gajewski, Hydrocarbon thermal isomerizations 1981, 166-176. Reviews, Academic Press, New York.
2. Borden W.T., Loncharich R.J., Houk K.N. Annu. Rev. Phys. Chem. 1988, 39:213.
3. Houk K.N., Li Y., Evanseck J.D. Angew. Chem. Int. Ed. 1992, 31:682.
4. Houk K.N., Gonzalez J., Li Y. Acc. Chem. Res. 1995, 28:81.
5. Borden W.T., Davidson E.R. Acc. Chem. Res. 1996, 29:67.
6. Wiest O., Montiel D.C., Houk K.N. J. Phys. Chem. A 1997, 101:8378.
7. Borden W.T. Mol. Phys. 2001, 100:337.
8. Zimmerman H.E. J. Am. Chem. Soc. 1966, 88:1564.
9. Dewar M.J.S. Tetrahedron Suppl. 1966, 8:75.
10. Woodward R.B., Hoffmann R. Angew. Chem. Int. Ed. 1969, 8:781.
11. Borden W.T. Modern molecular orbital theory for organic chemists 1975, 129-132. Prentice-Hall, New York.
12. Doering W.von E., Wang Y. J. Am. Chem. Soc. 1999, 121:10112.
13. Doering W.von E., Toscano V.G., Beasley G.H. Tetrahedron 1971, 27:5299.
14. Doering W.von E. Proc. Natl Acad. Sci., USA 1981, 78:5279.
15. Russell J.J., Seetula J.A., Gutman D. J. Am. Chem. Soc. 1988, 110:3092.
16. Roth W.R., Bauer F., Beitat A., Ebbrecht T., Wüstefeld M. Chem. Ber. 1991, 124:1453.
17. Dewar M.J.S., Wade L.E. J. Am. Chem. Soc. 1973, 95:290.
18. Dewar M.J.S., Wade L.E. J. Am. Chem. Soc. 1977, 99:4417.
19. Gajewski J.J., Conrad N.D. J. Am. Chem. Soc. 1979, 101:6693.
20. Dewar M.J.S., Ford G.P., McKee M.L., Rzepa H.S., Wade L.E. J. Am. Chem. Soc. 1977, 99:5069.
21. Dewar M.J.S. J. Am. Chem. Soc. 1984, 106:209.
22. Osamura Y., Kato S., Morokuma K., Feller D., Davidson E.R., Borden W.T. J. Am. Chem. Soc. 1984, 106:3362.
23. Dewar M.J.S., Jie C. J. Am. Chem. Soc. 1987, 109:5893.
24. Dewar M.J.S., Jie C. J. Chem. Soc., Chem. Commun. 1987, 1451.
25. Morokuma K., Borden W.T., Hrovat D.A. J. Am. Chem. Soc. 1988, 110:4474.
26. Dupuis M., Murray C., Davidson E.R. J. Am. Chem. Soc. 1991, 113:9756.
27. Andersson K., Malmqvist P.-A., Roos B. J. Chem. Phys. 1992, 96:1218.
28. Andersson K., Blomberg M.R.A., Fülscher M.P., Kellö V., Lindh R., Malmqvist P.-A., Noga J., Olsen J., Roos B.O., Sadlej A., Siegbahn P.E.M., Urban M., Widmark P.-O. MOLCAS 1991, Version 2, University of Lund, Englewood Cliffs, NJ.
29. Hrovat D.A., Morokuma K., Borden W.T. J. Am. Chem. Soc. 1994, 116:1072.
30. Wiest O., Black K.A., Houk K.N. J. Am. Chem. Soc. 1994, 116:10336.
31. Jiao H., Schleyer P.von.R. Angew. Chem. Int. Ed. 1995, 34:334.
32. Kozlowski P.M., Dupuis M., Davidson E.R. J. Am. Chem. Soc. 1995, 117:774.
33. Kozlowski P.M., Davidson E.R. J. Chem. Phys. 1992, 100:3672.
34. Stavoverov V.K., Davidson E.R. J. Am. Chem. Soc. 2000, 122:186.
35. Hrovat D.A., Beno B.R., Lange H., Yoo H.-Y., Houk K.N., Borden W.T. J. Am. Chem. Soc. 1999, 121:10529.
36. Hrovat D.A., Chen J., Houk K.N., Borden W.T. J. Am. Chem. Soc. 2000, 122:7456.
37. Roth W.R., Lennartz H.-W., Doering W.von E., Birladeanu L., Guyton C.A., Kitagawa T. J. Am. Chem. Soc. 1990, 112:1722.
38. Doering W.von E., Birladeanu L., Sarma K., Blaschke G., Scheidemantel U., Boese R., Benet-Bucholz J., Klärner F.-G., Gehrke J.-S., Zinny B.-U., Sustmann R., Korth H.-G. J. Am. Chem. Soc. 2000, 122:193.
39. Stavoverov V.K., Davidson E.R. J. Am. Chem. Soc. 2000, 122:7377.
40. Hrovat D.A., Borden W.T. J. Chem. Theory Comput. 2005, 1:87.