ABINITIO STUDY OF THE CYCLOHEXADIENYL ANION

被引：11

作者：

BURDON, J

PARSONS, IW

AVRAMIDES, EJ

机构：

[1] UNIV BIRMINGHAM,DEPT CHEM,BIRMINGHAM B15 2TT,W MIDLANDS,ENGLAND

[2] UNIV MANCHESTER,INST SCI & TECHNOL,DEPT CHEM,MANCHESTER M60 4QD,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1 | 1979年 / 05期

关键词：

D O I：

10.1039/p19790001268

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Ab initio calculations have been performed on the cyclohexadienyl anion using various split-valence basis sets. The best energy is obtained using a more diffuse set than the usual 4-31G one. The wavefunction is analysed using both Mulliken population analyses and a method, based on projection operators, due to Roby. These analyses indicate that the greatest portion of the anionic charge is located in the para-position, which is in agreement with previous semiempirical predictions.

引用

页码：1268 / 1272

页数：5

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