Computational study of substituent effect in para substituted platinabenzene complexes

被引：0
|
作者：
Reza Ghiasi
Hoda Pasdar
机构：
[1] East Tehran Branch,Department of Chemistry, Basic Science Faculty
[2] Islamic Azad University,Chemistry Faculty, North Tehran Branch
[3] Islamic Azad University,undefined
来源：
Russian Journal of Physical Chemistry A | 2013年 / 87卷
关键词：
platinabenzene; substituent effect; hyperpolarizability; nucleus-independent chemical shift (NICS);
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic structure and properties of the platinabenzene and para substituted platinabenzenes have been investigated using the hybrid density functional mpw1pw91 theory. The substituent effect in structure parameters, frontier orbital energies, aromaticity indexes, and hyperpolarizability has been studied. The calculations show that, in all molecules HOMO → LUMO transition makes the major contribution in the most intense electronic transition.
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页码：973 / 978
页数：5
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