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The Cope Rearrangement Transition Structure Is Not Diradicaloid, but Is It Aromatic?
Author(s) -
Jiao Haijun,
von Ragué Schleyer Paul
Publication year - 1995
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199503341
Subject(s) - cope rearrangement , character (mathematics) , transition (genetics) , ab initio , transition state , mechanism (biology) , chemistry , computational chemistry , chemical physics , stereochemistry , physics , organic chemistry , mathematics , catalysis , biochemistry , geometry , quantum mechanics , gene
IGLO computations reveal the aromatic character of the transition structures 1 a and 1 b for the Cope rearrangement of 1,5‐hexadiene. In addition, high‐level ab initio calculations favor a synchronous concerted mechanism via intermediates not having sigificant diradicaloid character.