The pseudo-π method examined for the computation of multicenter aromaticity indices

被引：0
|
作者：
Patrick Bultinck
Marcos Mandado
Ricardo Mosquera
机构：
[1] Ghent University,Department of Inorganic and Physical Chemistry
[2] Universidade de Vigo,Departamento de Química Física, Facultade de Química
来源：
Journal of Mathematical Chemistry | 2008年 / 43卷
关键词：
aromaticity; pseudo-pi; delocalization index;
D O I：
暂无
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学科分类号：
摘要：
This paper examines the applicability of the so-called pseudo-π method for the calculation of multicenter indices. The pseudo-π method allows for substantial reductions in required computer time, without significant loss of chemical insight. It is found to be a good alternative for the Hückel MO approach and the full ab initio approach involving large basis sets.
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页码：111 / 118
页数：7
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