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Role of bifurcation in the bond shifting of cyclooctatetraene
Author(s) -
Castaño Obis,
Palmeiro Raúl,
Frutos Luis Manuel,
Luisandrés José
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10013
Subject(s) - cyclooctatetraene , ridge , bifurcation , inflection point , homogeneous space , ring (chemistry) , inversion (geology) , physics , mathematics , chemistry , geometry , nonlinear system , quantum mechanics , geography , geology , molecule , paleontology , cartography , organic chemistry , structural basin
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