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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. October 2003, Volume 2, Number 10, 653-677 |
From Substituted Cyclotriphosphazenes to Double-Stranded
Phosphazene Chains - A Quantumchemical Study
Axel Schulz, Marc Thormählen, and Hans-Christian Müller
Internet Electron. J. Mol. Des. 2003, 2, 653-677
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Abstract:
Hybrid density functional theory methods have been used to
examine the reactivity of hexafluoro- and
hexachlorocyclotriphosphazene with respect to single, multiple
and complete substitution with water, ammonia, phosphoric and
sulfuric acid. Geometries of both educts and all substitution
products have been optimized and their thermodynamic
properties are discussed. Based on these results the
thermodynamically most favorable reaction pathways have been
determined. Starting from a basic unit, which consists of two
phosphazene rings that are geminally linked by two hydrazine
bridges, several possibilities to form double-stranded chains or
helices containing cyclotriphosphazenes were examined by PM3
calculations.
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