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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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