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DFT study and IR spectra of hexaphenoxycyclotriphosphazene generation phosphorus dendrimer |
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| Authors: | V.L. Furer I.I. Vandyukova C. Padie J.P. Majoral A.M. Caminade V.I. Kovalenko |
| Affiliation: | aKazan State Architect and Civil Engineering University, Zelenaya, 1, Kazan 420043, Russia;bLaboratorie de Chimie de Coordination, CNRS, 205 route de Narbonne, 31077 Toulouse Cedex 4, France;cA.E. Arbuzov Institute of Organic and Physical Chemistry, Russian Academy of Science, Arbuzov Street, 8, 420088 Kazan, Russia |
| Abstract: | 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. |
| Keywords: | Phosphorus-containing dendrimers IR spectra Normal vibrations DFT |
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