Abstract
A quantum-chemical analysis and experimental investigation of the structure of poly(γ-methyl L-α-glutamate) and poly(γ-benzyl L-α-glutamate) linked with the triphosphazene ring via aminophenoxy groups were performed. The computer simulation showed that these compounds with a total degree of polymerization of amino acid sequences of n ≤ 60 are close to the rigid-rod conformation in struture, whereas the rod is distorted to the arch architecture at n > 60. According to X-ray data, the α helices of polypeptide segments are arranged into two-dimensional hexagonal packing. By means of the DSC technique, the glass transition associated with the freezing-out of the mobility of side chains was revealed, transitions to the mesophase were determined, and it was established that the helix type experiences a local change characteristic of poly(γ-benzyl glutamate) derivatives of cyclotriphosphazene in the solid state.
Similar content being viewed by others
References
D. Alekperov, T. Shirosaki, T. Sakurai, et al., Polym. J. (Tokyo) 35, 417 (2003).
D. Alekperov, T. Shiroskai, T. Sakurai, et al., Polym. Prepr. Jpn. 51, 3611 (2002).
G. Popova, V. Kireev, A. Spitsyn, et al., Mol. Cryst. Liq. Cryst. 390, 91 (2002).
R. Schneider, C. Kollner, I. Weber, and A. Togni, Chem. Commun. 64, 2415 (1999).
K. R. J. Thomas, V. Chandrasekhar, K. Vivekanandan, et al., Inorg. Chim. Acta 286, 127 (1999).
M. F. Bobrov, G. V. Popova, and V. G. Tsirel’son, Zh. Fiz. Khim. 80, 682 (2006).
R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1994.
B. Silvi and A. Savin, Nature (London) 371, 683 (1994).
A. Savin, B. Silvi, and F. Colonna, Can. J. Chem. 74, 1088 (1996).
M. Kohout and A. Savin, Int. J. Quantum Chem. 60, 857 (1996).
Cambridge Structural Database http://www.ccdc.cam.ac.uk.
A. M. Pendas, A. Costales, and V. Luana, J. Phys. Chem. B 102, 6937 (1998).
V. Luana, A. M. Pendas, A. Costales, et al., J. Phys. Chem. A 105, 5280 (2001).
M. F. Bobrov, G. V. Popova, and V. G. Tsirel’son, Abstracts of II International Symposium Molecular Design and Synthesis of Supramolecular Architectures, Kazan, 2002, p. 42.
M. F. Bobrov, G. V. Popova, A. A. Komarova, and V. G. Tsirel’son, in Proceedings of II International Young Scientists Conference-School on Synthesis and Structure of Supramolecular Compounds, Tuapse, 2004, p. 34.
H. L. Yakel, Acta Crystallogr. 9, 724 (1953).
J. Watanabe, H. Ono, I. Uematsu, and A. Abe, Macromolecules 18, 2141 (1985).
A. Elliott, R. D. Fraser, and T. P. MacRae, J. Mol. Biol. 11, 821 (1965).
P. Papadopoulos, G. Floudas, H.-A. Klok, et al., Biomacromolecules 5, 81 (2004).
A. Elliott and B. R. Malcolm, Trans. Faraday Soc. 52, 528 (1956).
L. Brown and I. F. Trotter, Trans. Faraday Soc. 52, 537 (1956).
J. Watanabe and I. Uematsu, Polymer 25, 1711 (1984).
Author information
Authors and Affiliations
Additional information
Original Russian Text © M.A. Vantsyan, M.F. Bobrov, G.V. Popova, V.V. Kireev, V.G. Tzirel’son, 2007, published in Vysokomolekulyarnye Soedineniya, Ser. A, 2007, Vol. 49, No. 3, pp. 533–541.
This work was supported by the Russian Foundation for Basic Research, project no. 03-03-33157, and the Ministry of Education and Science of the Russian Federation, project no. 2.1.1.5051.
Rights and permissions
About this article
Cite this article
Vantsyan, M.A., Bobrov, M.F., Popova, G.V. et al. Computer simulation and structure analysis of polypeptide derivatives of cyclotriphosphazene. Polym. Sci. Ser. A 49, 355–362 (2007). https://doi.org/10.1134/S0965545X07030170
Received:
Revised:
Issue Date:
DOI: https://doi.org/10.1134/S0965545X07030170