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H–Vinyl Conical Intersections for Dienes: A Mechanism for the Photochemical Hula Twist ¶
Author(s) -
Wilsey Sarah,
Houk K. N.
Publication year - 2002
Publication title -
photochemistry and photobiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.818
H-Index - 131
eISSN - 1751-1097
pISSN - 0031-8655
DOI - 10.1562/0031-8655(2002)0760616hvcifd2.0.co2
Subject(s) - isomerization , twist , conical surface , complete active space , photochemistry , mechanism (biology) , conical intersection , chemistry , computational chemistry , materials science , physics , density functional theory , quantum mechanics , organic chemistry , geometry , catalysis , mathematics , composite material , basis set
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.