DFT study and IR spectra of hexaphenoxycyclotriphosphazene G0c′ generation phosphorus dendrimer

The infrared (150-3500 cm−1) spectra have been recorded for hexaphenoxycyclotriphosphazene [NP(OPh)2]3 and all-D isotope specie. These compounds include a cyclotriphosphazene core and terminal phenoxy groups of elementoorganic dendrimers. The structural optimization and normal mode analysis are performed for elementoorganic dendrimer on the basis of the ab initio density functional theory. It is found that the dendrimer exists in a single stable conformation with slightly non-planar cyclotriphosphazene core. Relying on DFT calculations a complete vibrational assignment is proposed for different parts of the studied dendrimers. The softness of sulphur atom in the thiophosphoryl core to nucleophilic attack is higher than the softness of the atoms of the cyclotriphosphazene core. The reactivity of the core is less than that of terminal groups.