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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus

12 Issues per year

IMPACT FACTOR 2016: 1.432

CiteScore 2017: 1.30

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Volume 41, Issue 3


Pattern of Intrinsic Reaction Coordinates and Separatrices for a Symmetry-Forbidden Reaction

Ariel Fernández
Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-1986-0312

The relative distribution of the basins of attraction of the chemical species and of the transition states is derived for the thermal isomerization of cyclobutene to butadiene.

It is shown that the transition states for the symmetry-allowed and symmetry-forbidden pathways are lumomers of one another. Use is made of the structural stability principle of Ariel Fernández and Oktay Sinanoglu to show that these transition states are respectively the conrotatory and disrotatory Jahn-Teller distortions of the 2-butene diradical.

The results exhibit good agreement with J. A. Berson’s conclusions in the sense that even the forbidden pathway is concerted.

Keywords: Directed graph of intrinsic reaction coordinates and separatrices; Jahn-Teller distortion of a diradical as a separatrix; symmetry-forbidden reaction pathway

About the article

Received: 1986-07-29

Published Online: 2014-06-02

Published in Print: 1986-03-01

Citation Information: Zeitschrift für Naturforschung A, Volume 41, Issue 3, Pages 529–531, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-1986-0312.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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