Quantitative structure-property relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers

被引：124

作者：

Katritzky, AR ^{[1
]}

Sild, S

Lobanov, V

Karelson, M

机构：

[1] Univ Florida, Ctr Heterocycl Cpds, Gainesville, FL 32611 USA

[2] Tartu State Univ, Inst Chem Phys, EE-2400 Tartu, Estonia

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 02期

关键词：

D O I：

10.1021/ci9700687

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new quantitative structure-property relationship (QSPR) five-parameter correlation (R-2 = 0.946) of molar glass transition temperatures (T-g/M) for a diverse set of 88 polymers is developed with the Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program. The descriptors are all calculated directly from the molecular structure, and the approach given is applicable, in principle, to all linear polymers of regular structure.

引用

页码：300 / 304

页数：5

共 24 条

[1]

BARTON JM, 1970, J POLYM SCI POL SYM, P573

[2]

Bicerano J., 1996, PREDICTION POLYM PRO

[3]

BRANDRUP J, 1989, POLYM HDB

[4]

Cameilio P., 1995, POLYM PREP AM CHEM S, V36, P661

[5] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].

DEWAR, MJS ;

ZOEBISCH, EG ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909

[6] MOLECULAR MODELING OF POLYMERS .4. ESTIMATION OF GLASS-TRANSITION TEMPERATURES [J].

HOPFINGER, AJ ;

KOEHLER, MG ;

PEARLSTEIN, RA ;

TRIPATHY, SK .

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 1988, 26 (10) :2007-2028

[7] Quantum-chemical descriptors in QSAR/QSPR studies [J].

Karelson, M ;

Lobanov, VS ;

Katritzky, AR .

CHEMICAL REVIEWS, 1996, 96 (03) :1027-1043

[8]

Katritzky A., 1994, CODESSA: Reference Manual

[9] Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment [J].

Katritzky, AR ;

Rachwal, P ;

Law, KW ;

Karelson, M ;

Lobanov, VS .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (04) :879-884

[10]

Kier L. B., 1990, COMPUTATIONAL CHEM G

← 1 2 3 →