The Cope Rearrangement Transition Structure Is Not Diradicaloid, but Is It Aromatic? | Zendy

Jiao Haijun | Zendy; von Ragué Schleyer Paul | Zendy

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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.

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