Calculation of barriers to rotation in PEEK and some of its substituted derivatives

被引：2

作者：

Brownstein, S

Roovers, J

机构：

[1] Inst. Chem., Proc., Environ. T., National Research Council of Canada, Ottawa

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1997年 / 75卷 / 09期

关键词：

rotation barriers; PEEK; molecular mechanics;

D O I：

10.1139/v97-147

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Barriers to rotation have been calculated by molecular mechanics, using the force field MM+, for a fragment of PEEK and its methyl, ethyl, isopropyl, tert-butyl and di-tert-butyl, substituted derivatives. The barrier for the nearer C-O bond increases from 2.0 kcal/mol in KEEK to 16 kcal/mol in dibutyl substituted KEEK as the bulkiness of the substituent increases. The rotation barrier of the further C-O bond is not affected by the substituent.

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收藏

页码：1225 / 1228

页数：4

相关论文

共 18 条

[1] GAS-TRANSPORT PROPERTIES OF POLYPHENYLENE ETHERS [J].

AGUILARVEGA, M ;

PAUL, DR .

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 1993, 31 (11) :1577-1589

[2] DYNAMIC MECHANICAL-BEHAVIOR OF POLYSULFONES [J].

AITKEN, CL ;

MCHATTIE, JS ;

PAUL, DR .

MACROMOLECULES, 1992, 25 (11) :2910-2922

[3] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].

ALLINGER, NL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134

[4] SYNTHESIS AND PROPERTIES OF POLYARYLETHERKETONES [J].

ATTWOOD, TE ;

DAWSON, PC ;

FREEMAN, JL ;

HOY, LRJ ;

ROSE, JB ;

STANILAND, PA .

POLYMER, 1981, 22 (08) :1096-1103

[5] CNDO CALCULATIONS FOR THE ROTATION OF AROMATIC RINGS IN MODEL ANALOGS OF PEEK [J].

CHEN, CL ;

CHANG, JL ;

SU, AC .

MACROMOLECULES, 1992, 25 (07) :1941-1948

[6] SINGLE-CRYSTAL X-RAY-DIFFRACTION STUDIES OF AROMATIC OLIGOMERS - RESOLUTION OF THE BOND-ANGLE ANOMALY IN POLY(ARYLETHERKETONE)S [J].

COLQUHOUN, HM ;

OMAHONEY, CA ;

WILLIAMS, DJ .

POLYMER, 1993, 34 (01) :218-220

[7] REFINEMENT OF THE STRUCTURE OF PEEK FIBER IN AN ORTHORHOMBIC UNIT-CELL [J].

FRATINI, AV ;

CROSS, EM ;

WHITAKER, RB ;

ADAMS, WW .

POLYMER, 1986, 27 (06) :861-865

[8]

GHOSAL K, 1994, POLYM ADVAN TECHNOL, V5, P673

[9] MOLECULAR-STRUCTURE REFINEMENT OF POLY(ARYL ETHER ETHER KETONE) BY MEANS OF THE WHOLE FIBER X-RAY-DIFFRACTION PATTERN-ANALYSIS [J].

IANNELLI, P .

MACROMOLECULES, 1993, 26 (09) :2309-2314

[10] PERMEABILITY OF CARBON-DIOXIDE AT ELEVATED PRESSURES IN SUBSTITUTED POLYCARBONATES [J].

JORDAN, SM ;

FLEMING, GK ;

KOROS, WJ .

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 1990, 28 (12) :2305-2327