A QUANTUM CHEMICAL STUDY OF TRICYCLOOCTANE AND ITS CONGENERS
A PBE0/6-311G(3d5f7,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 С12Н8. 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 1.551 Å 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.