A scaled quantum mechanical force field for hexachlorocyclotriphosphazene trimer (NPCl₂)₃

Abstract

SUMMARYA normal coordinate analysis of the hexachlorocyclophosphazene trimer (NPCl2)3 compound was carried out. This report points out the importance of the scaled ab initio force field to reproduce the structures, and Raman and infrared spectra. The theoretical scaled harmonic frequencies (3N − 6 = 30) were sampled to fit twenty observed experimental bands. The band assignments and complete potential energy distribution (PED) are also reported.

Grafting of amine-capped cross-linked polyphosphazenes onto carbon fiber surfaces: a novel coupling agent for fiber reinforced composites

“…3D, the characteristic peak at 3381 cm À1 , 2850-2960 cm À1 , 1629 cm band. 32 In addition, the characteristic band related to P-Cl absorption at 605 cm À1 in HCCP, is practically absent in the spectrum of CF-ACP. This result suggested that the P-Cl groups might be completely substituted with phenyl amine of DDE, or the content of the residual unreacted P-Cl groups in the surface of bers is under the detection limit of the FTIR.…”

Improved mechanical and tribological properties of bismaleimide composites by surface-functionalized reduced graphene oxide and MoS2 coated with cyclotriphosphazene polymer

“…The characteristic peaks of GO appear at 3442, 1643 and 1040 cm À1 , which are ascribed 38 The above signals are ascribed to DDM units. Meanwhile, the new peaks at 1173, 998, 900 and 610 cm À1 are attributed to the asymmetric stretching vibration of the P]N and the P-N groups of the cyclophosphazene ring, to the P-N stretching vibration of the new P-NH-(Ph) band, and to the P-Cl absorption of the cyclophosphazene ring, 39 respectively. These results also provide evidence of successfully coating the cyclotriphosphazene polymer onto the surface of rGO/MoS 2 .…”

A scaled quantum mechanical force field for hexachlorocyclophosphazene trimer (NPCl2)3. Force field transferability to the octachlorocyclophosphazene tetramer (NPCl2)4 and the decachlorocyclophosphazene pentamer (NPCl2)5

“…In a previous study [6] we have determined a scaled ab initio force field for hexachlorocyclophosphazene trimer. In order to validate this parameterization, the approach consisting of implementation of this force field in a potential function was chosen.…”