Home – Home – Jornals – Journal of Structural Chemistry 2012 number 2

A PBE0/6-311G(3d₅f₇,p) quantum chemical method is used to determine the structural parameters of the molecules of sin- and anti-tricyclo[4.2.0.0^2.5]octane, [2.2.2]propellane, tricyclo[3.3.0.0^2.6]octane, prismanes (CH)_2n (n = 1-7), and dicubane С₁₂Н₈. Bond lengths in anti-tricyclo[4.2.0.0^2.5]octane amount to 1.572 Å. The tetratomic ring in tricyclo[3.3.0.0^2.6]octane is a flattened tetrahedron with internuclear distances of 1.551 Å and 2.037 Å. The symmetry of C₈H₈ sin-tricyclo[4.2.0.0^2.5]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[4.2.0.0^2.5]octane molecule.