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Role of bifurcation in the bond shifting of cyclooctatetraene

✍ Scribed by Obis Castaño; Raúl Palmeiro; Luis Manuel Frutos; José Luisandrés

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
851 KB
Volume
23
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The present study of the cyclooctatetraene potential energy surface shows the presence of a bifurcation (valley ridge inflection point) in the intrinsic reaction coordinate path between the two transition states of D~8h~ and D~4h~ symmetries. This result is of capital importance for the correct understanding of the bond shifting and ring inversion processes in this compound. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 732–736, 2002

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