Journal ArticleDOI
Theoretical analysis of conformational energies, unperturbed dimensions, and dipole moments of poly(dichlorophosphazene)
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This article is published in Journal of Polymer Science Part B.The article was published on 1987-08-01. It has received 14 citations till now. The article focuses on the topics: Poly(dichlorophosphazene) & Dipole.read more
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The COMPASS force field: parameterization and validation for phosphazenes
Huai Sun,Pengyu Ren,Joel Fried +2 more
TL;DR: In this article, a new condensed-phase optimized ab-initio force field, called COMPASS, has been developed for phosphazenes and the functional forms of this force field were derived from HF/6-31G∗ calculations, while the nonbonded parameters (L-J 9-6 vdW potential) were initially transferred from the polymer consistent force field (CFF) type.
Journal ArticleDOI
Molecular Structures and Conformations of PolyphosphazenesA Study Based on Density Functional Calculations of Oligomers
TL;DR: In this article, density functional calculations were carried out on a series of oligomers of polyphosphazenes to characterize molecular structures and conformational properties of the polymers in isolation.
Journal ArticleDOI
A conformational model for poly(dichlorophosphazene) derived from molecular dynamics simulations
Maria P. Tarazona,E. Saiz +1 more
TL;DR: In this paper, a priori probabilities for all the allowed orientations of each pair of bonds obtained by molecular dynamics simulations can be reproduced by a simple RIS model that was employed for the evaluation of the unperturbed dimensions of long chains.
Journal ArticleDOI
Dilute solution characterization of polyphosphazenes
TL;DR: A survey of the data reported in the literature on the dilute solution characterization of polyphosphazenes is presented in this article, where some conclusions are presented that could facilitate future characterizations of these polymers.
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