Modelling thionylphosphazene polymers with short model compounds

Citation
Av. Raja et Jb. Lagowski, Modelling thionylphosphazene polymers with short model compounds, THEOCHEM, 465(2-3), 1999, pp. 93-109
Citations number
33
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
0166-1280 → ACNP
Volume
465
Issue
2-3
Year of publication
1999
Pages
93 - 109
Database
ISI
SICI code
0166-1280(19990608)465:2-3<93:MTPWSM>2.0.ZU;2-G
Abstract
Stable structures, radial electron densities and chain flexibilities of fou r poly(thionylphosphazenes) model compounds with basis chemical composition S(OX)(R2PN)(2) (X: F or CI and R: Cl or CH3) were studied at the level of density functional theory with the polarized double zeta valence basis set. All possible conformations and energies associated with rotation about N-P and N-S were obtained. All mimics adopt a non-planar trans-cis conformatio n in the lowest energy state. The conformational energy differences for rot ations around bonds of the PTP backbone range from 0.5 to 5 kcal mol(-1). T hese results were found to be consistent with the other ab initio studies p erformed on similar model compounds. Structural and conformation difference s between mimics are discussed. Particular attention is paid to the effects of the end groups on the structure of mimics. (C) 1999 Elsevier Science B. V. All rights reserved.