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Article << Previous     |     Next >>   Contents Vol 63(3)

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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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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