PMID: 11330903May 2, 2001Paper

Structural features and molecular assembly of amorphous phosphazenic materials in the bulk--combined theoretical and experimental techniques: Tris-(2,2'-dioxy-1,1'-binaphthyl)cyclotriphosphazen

Chemistry : a European Journal
M E AmatoGiuseppe C Pappalardo

Abstract

The structure and the assembly of tris-(2,2'-dioxy-binaphthyl)cyclotriphosphazene [(+)-[NP3(O2C20H12)3], DBNP, in the solid amorphous state was studied using molecular dynamics (MD) including ad hoc quantum mechanically derived force field (FF) parameters, in combination with the energy dispersive X-ray diffraction (EDXD) technique. The atom-atom radial distribution function (RDF) curve obtained through the EDXD experiment revealed low intensity peaks not attributable to the intramolecular distances of the single molecule, but clearly featuring a low energy state of long-distance three-dimensional assembly. The radial distribution functions (RDF) were calculated for various models of DBNP submitted to theoretical MD simulations. Based on the comparison of theoretically calculated RDFs and those obtained from the EDXD experiment, the predominant structural motif of the material in the bulk was found to have DBNP molecules laid one upon the other to form tubular nanostructures. These contain eight DBNP units each (length ca. 46 A) with two and three of these units aligned in parallel and held together. The material can be represented as a bulk of tubular snake-like chains undergoing distortions with a step of eight DBNP units. Th...Continue Reading

Citations

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