Role of bifurcation in the bond shifting of cyclooctatetraene

被引：44

作者：

Castaño, O

Palmeiro, R

Frutos, LM

Luisandrés, J

机构：

[1] Univ Alcala de Henares, Dept Quim Fis, Madrid 28871, Spain

[2] Univ Nacl Educ Distancia, Fac Ciencias, Terrassa 08222, Spain

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2002年 / 23卷 / 07期

关键词：

cyclooctatetraene; theory of bifurcation; valley ridge inflexion point; second-order Jahn-Teller effect; multiconfigurational theory; transition state structure;

D O I：

10.1002/jcc.10013

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：732 / 736

页数：5

共 23 条

[1] CONFORMATIONAL-ANALYSIS .92. STRUCTURES AND INVERSION BARRIERS OF CYCLOOCTATETRAENE, TETRAMETHYLCYCLOOCTATETRAENE, AND OCTAMETHYLCYCLOOCTATETRAENE [J].