Abstract
A PBE0/6-311G(3d 5 f 7,p) quantum chemical method is used to determine the structural parameters of the molecules of sin- and anti-tricyclo[4.2.0.02.5]octane, [2.2.2]propellane, tricyclo[3.3.0.02.6]octane, prismanes (CH)2n (n = 1–7), and dicubane C12H8. Bond lengths in anti-tricyclo[4.2.0.02.5]octane amount to 1.572 Å, The tetratomic ring in tricyclo[3.3.0.02.6]octane is a flattened tetrahedron with internuclear distances of 1.551Å and 2.037 Å. The symmetry of C8H8 sin-tricyclo[4.2.0.02.5]octa-3,4,7,8-tetrayl moieties in prismanes and metal organic compounds (C8H8RhCl2RhC8H8, C8H8RhCl2RhC7H8, and C8H8PdCl2) is higher than the symmetry of a free sin-tricyclo[4.2.0.02.5]octane molecule.
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Original Russian Text Copyright © 2012 by S. G. Semenov, A. G. Solov’eva
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Translated from Zhurnal Strukturnoi Khimii, Vol. 53, No. 2, pp. 372–375, March–April, 2012.
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Semenov, S.G., Solov’eva, A.G. A quantum chemical study of tricyclooctane and its congeners. J Struct Chem 53, 373–376 (2012). https://doi.org/10.1134/S0022476612020242
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DOI: https://doi.org/10.1134/S0022476612020242