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Transition Structures of Hydrocarbon Pericyclic Reactions
Author(s) -
Houk Kendall N.,
Li Yi,
Evanseck Jeffrey D.
Publication year - 1992
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.199206821
Subject(s) - pericyclic reaction , diradical , ab initio , transition state , computational chemistry , electronic structure , quantum , chemistry , chemical physics , physics , atomic physics , quantum mechanics , organic chemistry , catalysis , singlet state , excited state
Twenty‐five years after the discovery of a vast class of organic reactions named “pericyclic reactions” by Woodward and Hoffmann, ab initio quantum mechanics provides a detailed analysis of the geometries, energies, and electronic characteristics of the transition structures of these reactions. Common features are found in all these reactions, and generalizations permit prediction of other transition‐structure geometries and energies. At the same time, great diversity is observed—from strongly bonded, rigid, closed‐shell entities to weakly interacting, flexible diradical structures.