Сyclotriphosphazene (CTP) is used in the production of new bio-inspired smart materials and medications because of its hypotoxic and high biodegradable properties. The directed synthesis of the CTP-polypeptide derivatives, which possess the valuable properties, demands to establish the most probable structural models of these compounds and to reveal the structural features responsible for their 3D-architecture.

The models of molecular architecture of the CTP, fenoxy-CTP, amino- and carboxyfenoxy-CTP and aminofenoxy-CTP including 1, 2 and 3 molecules of L-α-glutamic acid were established by using HF/6-31G(d,p) method. Quantum-topological analysis of electron density (ED) was further performed using the ED, Laplacian of electron density and density of kinetic and potential energies. The weak C–H•••C/C–H•••π interactions and C•••C stacking interactions between the atoms of nearby fenoxy-groups were found in terms of the Bader’s Quantum Theory of Atoms in Molecules (QTAIM). The C–H•••O, C–H•••N, N–H•••N and N–H•••O interactions both between the glutamic acid units and fenoxy-groups were identified as well. This system of bonded non-covalent interactions provides the observed 3D-architecture of these substances.

The authors are grateful for financial support to Russian Ministry of Education and Science (Projects 5051 and 5118).

M. F. Bobrov, G. V. Popova, and V. G. Tsirelson, Zh. Fiz. Khim. 2006, 80, 682,  M. A. Vantsyan, M. F. Bobrov,  G. V. Popova, V. V. Kireev, V. G. Tsirelson, Polymer Sci. A, 2007, 49, 355.

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