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New Force-field Parameters for Use in Molecular Simulations of S-triazine and Cyanurate-containing Systems. 1 — Derivation and Molecular Structure Synopsis by R.D Allington; D Attwood; I Hamerton; J.N Hay; B.J Howlin is a Materials Science article available to read on EtoBox.

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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. 1128 at nitrogen (C±N±C) and 1288 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.

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Author

R.D Allington; D Attwood; I Hamerton; J.N Hay; B.J Howlin

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 1089-3156)

Published

2001

Language

EN

Field

Materials Science (Physical Sciences)