New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis
2
British Aerospace (Operations) Ltd., Sowerby Research Centre, Filton, Bristol BS12 7QW, UK
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Publication type: Journal Article
Publication date: 2001-12-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 10893156
General Chemical Engineering
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.
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Allington R. et al. New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis // Computational and Theoretical Polymer Science. 2001. Vol. 11. No. 6. pp. 467-473.
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Allington R., Attwood D., Ponce Gonzalez J., Hay J., Howlin B. New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis // Computational and Theoretical Polymer Science. 2001. Vol. 11. No. 6. pp. 467-473.
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TY - JOUR
DO - 10.1016/S1089-3156(01)00009-5
UR - https://doi.org/10.1016/S1089-3156(01)00009-5
TI - New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis
T2 - Computational and Theoretical Polymer Science
AU - Allington, R.D
AU - Attwood, D.
AU - Ponce Gonzalez, Julia
AU - Hay, J.N
AU - Howlin, Brendan
PY - 2001
DA - 2001/12/01
PB - Elsevier
SP - 467-473
IS - 6
VL - 11
SN - 1089-3156
ER -
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BibTex (up to 50 authors)
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@article{2001_Allington,
author = {R.D Allington and D. Attwood and Julia Ponce Gonzalez and J.N Hay and Brendan Howlin},
title = {New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis},
journal = {Computational and Theoretical Polymer Science},
year = {2001},
volume = {11},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016/S1089-3156(01)00009-5},
number = {6},
pages = {467--473},
doi = {10.1016/S1089-3156(01)00009-5}
}
Cite this
MLA
Copy
Allington, R.D, et al. “New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis.” Computational and Theoretical Polymer Science, vol. 11, no. 6, Dec. 2001, pp. 467-473. https://doi.org/10.1016/S1089-3156(01)00009-5.