About the authors
| First name, Middle name, Last name, Scientific degree, Scientific rank, Current position. Full and brief name of the organization, The organization address. | Furer V.L. – doctor of chemical sciences, professor E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it Kazan State University of Architecture and Engineering The organization address: 420043, Russia, Kazan, Zelenaya st., 1 |
| Title of the article | Structure of phosphoruscontaining dendron with azide functional group |
| Abstract. | The structure of the first generation phosphorus-containing dendrons G1 built from thiophosphoryl core with terminal P–Cl groups, vinyl (G1) and azide (G2) functional group at the level of the core have been studied. The experimental X-ray data of G1 and G2 were used in molecular modeling studies. The structural optimization and normal mode analysis were performed for G1 and G2 on the basis of the density functional theory (DFT). DFT is used for analyzing the properties of each structural part (core, branches, surface). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that the repeated branching units of G1 and G2 contain planar –O–C6H4–CH=N–N(CH3)–P< fragments. DFT results for the structure of are in good agreement with recent X-ray diffraction measurements. Natural bond orbital (NBO) analysis has been applied to comparative study of charge delocalization. A complete vibrational assignment is proposed for different parts of G1 and G2. The global and local reactivity descriptors have been used to characterize the reactivity pattern of the core functional and terminal groups. Our study reveals why azide group linked to phosphorus has a different reactivity when compared to organic azides. |
| Keywords. | phosphorus-containing dendron, azides, density functional theory. |
| For citations: | Furer V.L. Structure of phosphoruscontaining dendron with azide functional group // Izvestiya KGASU. 2016. №1(35) P.199-204. |
