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An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions
Kurt H. R.
Hennigar A,
Richard F.
Langler B C
A
Arbutus Software, 270-6450 Roberts Street, Burnaby British Columbia, V5G 4E1, Canada.
B
Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4 L 1G8, Canada.
C
Corresponding author. Email: rlangler@mta.ca
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Australian Journal of Chemistry 63(3) 490–501 http://dx.doi.org/10.1071/CH09339
Submitted: 16 June 2009
Accepted: 2 November 2009
Published online: 26 March 2010
Abstract
A novel approach to the evaluation of Hückel and Möbius transition states is described. It employs incipient π-bond orders, opi,k and *pi,k. A complete analytical scheme is developed for monocyclic p-orbital arrays in both Hückel and Möbius transition states for both thermal and photochemical reactions. Assessment of monocyclic transition states does not require the calculation of explicit incipient π-bond orders. Transition states featuring polycyclic p-orbital arrays may be assessed by means of calculated opi,k and *pi,k values. A more detailed presentation is available in the Accessory Publication.
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