Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers

被引：94

作者：

Cao, CZ ^{[1
]}

Lin, YB

机构：

[1] Xiangtan Normal Univ, Dept Chem, Xiangtan 411201, Peoples R China

[2] Xiangtan Univ, Inst Chem, Xiangtan 411105, Peoples R China

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2003年 / 43卷 / 02期

关键词：

D O I：

10.1021/ci0202990

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A set of five-parameter descriptors, SigmaMV(ter)(R-ter), L-F, DeltaX(SB), SigmaPEI, and Q(+/-), are developed to express the chain stiffness (or mobility) and the intermolecular forces of polymers. Investigated results show a good correlation (R = 0.9517, R-2 = 0.9056, s = 20.86 K) between the glass transition temperatures (T(g)s) and the five parameters for a diverse set of 88 polymers. The descriptors are easy to calculate directly from the repeating unit structure and have clear physical meanings. This approach provides a new insight for Quantitative Structure-Property Relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers.

引用

页码：643 / 650

页数：8

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