[5,5] sigmatropic rearrangement. DFT prediction of a diradical mechanism for a Woodward-Hoffmann 'allowed' thermal pericyclic reaction

Journal of the American Chemical Society

Volumn 120, Issue 40, 1998, Pages 10490-10493

  Beno, Brett R ^a   Fennen, Jens ^a   Houk, K N ^a   Lindner, Hans Jörg ^a   Hafner, Klaus ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE DERIVATIVE;

ARTICLE; COMPUTER ANALYSIS; COVALENT BOND; ELECTRON TRANSPORT; MOLECULAR DYNAMICS; REACTION ANALYSIS;

EID: 0032517378     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja981083a     Document Type: Article

References (6)

1. Houk, K. N.; Gonzalez, J.; Li, Y. Acc. Chem. Res. 1995, 28, 81.
2. Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry; Verlag Chemie: Weinheim, 1970.
3. Fleming, I. Frontier Orbitals and Organic Chemical Reactions; John Wiley & Sons: New York, 1976.
4. (a) Evans, M. G.; Warhurst, E. Trans. Faraday Soc. 1938, 34, 614.
5. (b) Evans, M. G. Trans. Faraday Soc. 1939, 35, 824.
6. Hafner, K.; Lindner, H. J.; Luo, W.; Meinhardt, K.-P.; Zink, T. Pure Appl. Chem. 1993, 65, 17.