CROSS CONJUGATED FREE-RADICALS .2. 2-PENTAFLUOROPHENYLALLYL RADICAL - ESR AND CNDO-INDO STUDY

被引：1

作者：

GRAF, F

LAU, W

BARGON, J

LING, AC

机构：

[1] IBM CORP,RES LAB,SAN JOSE,CA 95114

[2] CALIF STATE UNIV SAN JOSE,SAN JOSE,CA 95192

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1979年 / 83卷 / 02期

关键词：

D O I：

10.1021/j100465a014

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 ESR spectrum of the 2-pentafluorophenylallyl radical in solution is reported. It shows splittings from the fluorine substituents in addition to the usual allyl hyperfine splittings. Extensive CNDO/INDO calculations indicate that at the equilibrium geometry the allyl and phenyl planes are twisted by about 65°, and further allow an interpretation of the unusual fluorine Isotropic coupling constants in terms of π- as well as of σ-electron mechanisms. © 1979 American Chemical Society.

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页码：273 / 276

页数：4

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