Journal article
QTAIM Study on the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene
Abstract
Using the homotropylium cation (1) as an archetypal example of a homoaromatic molecule, we carried out a quantum theory of atoms-in-molecules (QTAIM) computational study--at DFT (density functional theory), CCSD (coupled cluster with singles and doubles), and CASSCF (complete active space self-consistent field) levels--on 1 and the degenerate Cope rearrangements of 1,5-hexadiene (2) and semibullvalene (3) including the evaluation of …
Authors
Brown EC; Bader RFW; Werstiuk NH
Journal
The Journal of Physical Chemistry A, Vol. 113, No. 13, pp. 3254–3265
Publisher
American Chemical Society (ACS)
Publication Date
April 2, 2009
DOI
10.1021/jp8109385
ISSN
1089-5639