Average deviation from ideal bond order as a measure for aromaticity. AM1 commuted aromatic properties of five-membered C4H4X ring systems

被引：14

作者：

Jursic, BS

机构：

[1] Department of Chemistry, University of New Orleans, New Orleans

来源：

JOURNAL OF HETEROCYCLIC CHEMISTRY | 1997年 / 34卷 / 05期

关键词：

D O I：

10.1002/jhet.5570340502

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Average bond order deviation from that in an ideal aromatic system was proposed as a parameter for evaluation of aromaticity in general. The validity of this approach was examined by studying a series of aromatic five-membered heterocycles. The geometries and bond orders were computed with AM1 semiempirical method. The usefulness of AM1 semiempirical method for computation of these parameters was also discussed.

引用

页码：1387 / 1389

页数：3

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[2]

Bernardi F., 1988, J MOL STRUCT, V163, P173

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