New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems.: 1 -: derivation and molecular structure synopsis

被引:9
作者
Allington, RD
Attwood, D
Hamerton, I
Hay, JN
Howlin, BJ [1 ]
机构
[1] Univ Surrey, Sch Phys & Chem, Dept Chem, Guildford GU2 7XH, Surrey, England
[2] British Aerosp Operat Ltd, Sowerby Res Ctr, Bristol BS12 7QW, Avon, England
来源
COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE | 2001年 / 11卷 / 06期
关键词
triazine; cyanurate; cyanate ester; molecular modelling;
D O I
10.1016/S1089-3156(01)00009-5
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
Cyanate ester resins are an emerging family of high performance polymers that are being studied for a variety of technological applications. The structure of the aromatic sym-triazine ring formed during cure of these polymers is investigated here by analysis of X-ray crystallographic data from a number of model compounds. The data show a preferred conformation of the ring structure with alternating internal bond angles of ca. 112 degrees nitrogen (C-N-C) and 128 degrees at carbon (N-C-N). The C-N bond lengths are also shorter than those found in pyridine or pyrimidine, leading to a non-planar ring conformation. Force constants for the bond stretch, bend and torsional motions of the sym-triazine ring have also been calculated, using MOPAC, the semi-empirical quantum mechanics package. (C) 2001 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码:467 / 473
页数:7
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