Computational study of substituent effect in para substituted platinabenzene complexes

被引：24

作者：

Ghiasi, Reza ^{[1
]}

Pasdar, Hoda ^{[2
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Basic Sci Fac, East Tehran Branch, Tehran, Iran

[2] Islamic Azad Univ, Fac Chem, North Tehran Branch, Tehran, Iran

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 87卷 / 06期

关键词：

platinabenzene; substituent effect; hyperpolarizability; nucleus-independent chemical shift (NICS); EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; REACTIVITY; AROMATICITY; GEOMETRIES;

D O I：

10.1134/S0036024413060368

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：973 / 978

页数：6

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