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1(9)‐Homocubene and 9‐Homocubylidene: Theoretical Investigation of Structures, Energies, and Rearrangement Reactions
Author(s) -
Holthausen Max C.,
Koch Wolfram
Publication year - 1994
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.199406681
Subject(s) - diradical , singlet state , ab initio , quantum chemical , computational chemistry , chemistry , cope rearrangement , olefin fiber , excited state , physics , stereochemistry , atomic physics , molecule , catalysis , organic chemistry
1(9)Homocubene (1) is not an olefin but a singlet diradical according to quantum chemical ab initio calculations. Compound 1 and its isomer 2 are very close in energy, which explains the unusual, reversible rearrangement 1 ⇌ 2 , which proceeds by a CC bond shift.
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