An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions

Kurt H. R. Hennigar; Richard F. Langler

doi:10.1071/CH09339

RESEARCH ARTICLE

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An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions

Kurt H. R. Hennigar ^A and Richard F. Langler ^B ^C

+ Author Affiliations

- Author Affiliations

^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

Australian Journal of Chemistry 63(3) 490-501 https://doi.org/10.1071/CH09339
Submitted: 16 June 2009 Accepted: 2 November 2009 Published: 26 March 2010

Abstract

A novel approach to the evaluation of Hückel and Möbius transition states is described. It employs incipient π-bond orders, ^op_i,k and *p_i,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 ^op_i,k and *p_i,k values. A more detailed presentation is available in the Accessory Publication.

Acknowledgements

The authors gratefully acknowledge technical assistance from B. McNally.

References

An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions

Abstract

Acknowledgements

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