A Molecular Modelling Approach of the Structure of Cyclophosphazenes

Abstract

Molecular modelling of hexachlorocyclotriphosphazene, N₃P₃Cl₆, was achieved by using softwares produced by Biosym Technologies. The CVFF (Consistent Valence ForceField) and ESFF (Extended Standard ForceField) parameters for all atoms including the endocyclic P ones were tuned using results from X-ray analyses and they appeared to be quite convenient for reproducing geometries and conformations of many small phosphorus-nitrogen compounds belonging to the cyclophosphazenic series.

Keywords

Cyclophosphazenes molecular modelling Biosym softwares phosphorus atoms parametrization

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