The potential role of “H–vinyl” conical intersections in a photochemical process known as the hula twist has been evaluated. The H–vinyl conical intersections of butadiene are explored with complete active space self-consistent field calculations, and proposals about the geometries involved in the hula-twist mechanism are discussed and contrasted with the conventional one-bond flip mechanism of cis–trans isomerization.
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1 December 2002
H–Vinyl Conical Intersections for Dienes: A Mechanism for the Photochemical Hula Twist
Sarah Wilsey,
K. N. Houk
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Photochemistry and Photobiology
Vol. 76 • No. 6
December 2002
Vol. 76 • No. 6
December 2002