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Journal of Structural Chemistry

2013 year, number 5


S. G. Semenov1, Yu. F. Sigolaev2, A. V. Belyakov2
1Saint-Petersburg State University, Saint-Petersburg
2Saint-Petersburg State Institute of Technology, Saint-Petersburg
Keywords: nanostructures, polycyclic compounds, cavitands, icosahedral symmetry, M06-2X/6-31G(d,p), M06-2X/6-311G(d)


By quantum chemical DFT M06-2X/6-31G(d,p) method, the equilibrium parameters of rigid and stable hydrocarbon clusters of icosahedral symmetry with a dodecahedron structure whose sites are occupied by 20 adamant-1,3,5-triyl moieties linked with each other either directly or through bridges containing two or four carbon atoms are determined. The radius of the smallest studied quasispherical molecules is 1.05 nm and that of the largest one is 1.76 nm. The radius of the inner cavity in them varies from 0.37 nm (C200H260) to 1.06 nm (C320H260). Perfluorination increases the outer and decreases the inner radius of super dodecahedrane.