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
收藏
页码：143 / 150
页数：8
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