PCILO CONFORMATIONAL ENERGY CALCULATIONS ON MODEL POLYACRYLONITRILE MOLECULES

被引：8

作者：

GANSTER, J ^{[1
]}

LOCHMANN, JR ^{[1
]}

机构：

[1] TH CARL SCHORLEMMER LEUNA MERSEBURG,SEKT PHYS,O-4200 MERSEBURG,GERMANY

来源：

POLYMER | 1990年 / 31卷 / 06期

关键词：

2,4-dicyanopentane; conformational energy; PCILO; polyacrylonitrile; quantum chemical method;

D O I：

10.1016/0032-3861(90)90267-3

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The quantum chemical method perturbative configuration interaction using localized orbitals (PCILO) is applied to models for polyacrylonitrile molecules. Calculations of conformational energies were carried out on 2,4-dicyanopentane. The values and the positions of the energy minima are determined and discussed in terms of Coulombic interactions due to conformation dependent side group charges and interactions between hydrogen atoms and lone pairs or π-orbitals. © 1990.

引用

页码：1159 / 1163

页数：5

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