Polarizabilities of nitrogen heterocyclic molecules from atom monopole dipole interaction theory

被引：15

作者：

Shanker, B ^{[1
]}

Applequist, J ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT BIOCHEM & BIOPHYS,AMES,IA 50011

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 10期

关键词：

D O I：

10.1021/jp953554a

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 atom monopole-dipole interaction (AMDI) model has been previously used to treat aromatic hydrocarbons with success. This model is used here to obtain the atom parameters of nitrogen and neighboring ring carbon in aromatic nitrogen heterocyclic molecules. The parameters are used to predict the polarizability tensors of pyridine, pyrimidine, pyrazine, purine, quinoxaline, quinoline, and phenazine. The results are compared with values from experiment and ab initio quantum mechanical calculations.

引用

页码：3879 / 3881

页数：3

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