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

Abstract

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° at nitrogen (C–N–C) and 128° 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.