Effect of substitution on the structures, properties, and aromaticity of 1-H-boratabenzene anion

被引：22

作者：

Pasdar, Hoda ^{[2
]}

Ghiasi, Reza ^{[1
]}

机构：

[1] Islamic Azad Univ, E Tehran Branch, Dept Chem, Tehran, Iran

[2] Islamic Azad Univ, N Tehran Branch, Dept Chem, Tehran, Iran

来源：

MAIN GROUP CHEMISTRY | 2009年 / 8卷 / 02期

关键词：

aromaticity; 1-H-boratabenzene anion; mono substituted 1-H-boratabenzene anion; nucleus-independent chemical shift (NICS); GEOMETRIES; ISOMERS;

D O I：

10.1080/10241220902977653

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular geometries of 1-H-boratabenzene anion and mono-substituted derivatives were optimized at the B3LYP/6-31+G** level of theory. Energetic results showed that meta isomers have less stability in meta director groups. Basic measurement of aromatic character derived from structure, and nucleus-independent chemical shifts (NICS) has been considered. NICS values show that meta isomers are the most aromatic for meta directors.

引用

页码：143 / 150

页数：8

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