Ab initio analysis of pentadienyllithium, pentadienylsodium, and the pentadienyl ions

被引：24

作者：

Pratt, LM ^{[1
]}

Streitwieser, A ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2000年 / 65卷 / 02期

关键词：

D O I：

10.1021/jo990674w

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Ab initio calculations were used to determine the equilibrium geometries and rotational barriers of the pentadienyl cation, anion, and metalated pentadienes. Pentadienyllithium and pentadienylsodium are most stable in a U-shaped structure. This geometry is a higher energy local minimum for the pentadienyl anion and is not a stationary point for the pentadienyl cation. The atomic and group charges were analyzed by natural population analysis and were determined for each of the conformations studied.

引用

页码：290 / 294

页数：5

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