New results in the ammonolysis of hexafluorocyclotriphosphazene: Crystal structure of P3N3F5NHP3N3F4NH2
|Type:||Article in Periodical|
|Keywords:||crystal structure fluorophosphazene DFT conformational polymorphism|
The reaction of hexafluoro-cyclo-triphosphazene P3N3F6 with ammonia in acetonitrile has been studied. New compounds, (2-imino-2,4,4,6,6-pentafluoro-2k5,4k5,6k5-cyclo-triphosphaza-1,3,5-trienyl)-2-amino- 4,4,6,6-tetrafluoro-2k5,4k5,6k5-cyclo-triphosphaza-1,3,5-triene, P3N3F5NHP3N3F4NH2 (2) and cis and trans isomers of non-gem-2,4-diamino-2,4,6,6-tetrafluoro-2k5,4k5,6k5-cyclo-triphosphaza-1,3,5-triene, P3N3F4(NH2)2 (4, 5), were detected by GC/MS, and 31P NMR spectroscopy in reaction mixtures. X-ray diffraction analysis of P3N3F5NHP3N3F4NH2 (2) revealed two conformational polymorphs, 2A and 2B, the latter being built up of two different conformers that were further denoted as 2Ba (the same as the single conformer in 2A) and 2Bb. The compound 2 was characterized by spectroscopic methods and its 2D potential energy surface (PES) was described by density functional theory computations depending on two dihedral angles. conformers 2Ba and 2Bb seems to be governed by crystal packing effects.