A Molecular Modelling Approach of the Structure of Cyclophosphazenes

Article type: Research Article

Authors: Vercruysse, Karine | Vidal, Christiane | Labarre, Jean-François

Affiliations: Laboratoire IMRCP (UMR 5623) Université Paul Sabatier, 118 route de Narbonne, Bât 2R1, 31062 Toulouse Cedex 4, France | Service Commun Informatique Chimie, Université Paul Sabatier | Fédération de Recherche F. R. 1744, Université Paul Sabatier

Note: [] Corresponding author.

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

DOI: 10.1080/13583140012331339049

Journal: Main Group Chemistry, vol. 3, no. 2, pp. 91-96, 2000