ELECTRONIC-STRUCTURE AND PI-ELECTRON MAGNETIC-SUSCEPTIBILITY ANISOTROPY IN 1ST AND 2ND ROW SUBSTITUTED HETEROBENZENES

被引：7

作者：

BLUSTIN, PH

机构：

[1] Department of Chemistry, The University, Sheffield

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 63卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)87033-5

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 results of ab initio floating gaussian orbital calculations on C5H5X (X = CH, N, O+, SiH, P and S+) are used to obtain the dominant π-electron contribution to the molar magnetic susceptibility anisotropy for each compound studied. By choosing benzene to be the prototypical aromatic system and comparing relative anisotropies, the following ordering is produced (X in C5H5X): CH > S+ > N ≈ P > SiH ≈ O+. © 1979.

引用

页码：347 / 351

页数：5

共 20 条

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