THE PI-STAR NEGATIVE-ION STATE OF (E)-CYCLOOCTENE

被引：0

作者：

STALEY, SW ^{[1
]}

HOWARD, AE ^{[1
]}

STRNAD, JT ^{[1
]}

机构：

[1] UNIV NEBRASKA,DEPT CHEM,LINCOLN,NE 68588

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 24期

关键词：

D O I：

10.1021/j100177a029

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The vertical electron attachment energy (AE) for the pi* negative ion state of (E)-cyclooctene (1) has been determined by electron transmission spectroscopy to be 1.72 eV. Analysis of the pi* wave function of 1 at optimal levels of basis set for agreement with experiment indicates that any stabilization of pi* owing to distortion of the double bond is largely counteracted by antibonding interactions between pi* of the double bond and orbitals of the alkyl bridge. This accounts for the fact that AE(pi*) of 1 is greater than expected and its difference from AE(pi*) of (Z)-cyclooctene is less than expected on the basis of simpler models.

引用

页码：9753 / 9757

页数：5

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