A QUANTUM CHEMICAL STUDY OF TRICYCLOOCTANE AND ITS CONGENERS
A PBE0/6-311G(3<i>d</i><sub>5</sub><i>f</i><sub>7</sub>,<i>p</i>) quantum chemical method is used to determine the structural parameters of the molecules of<i> sin</i>- and <i>anti</i>-tricyclo[4.2.0.0<sup>2.5</sup>]octane, [2.2.2]propellane, tricyclo[3.3.0.0<sup>2.6</sup>]octane, prismanes (CH)<sub>2<i>n</i></sub> (<i>n</i> = 1-7), and dicubane С<sub>12</sub>Н<sub>8</sub>. Bond lengths in <i>anti</i>-tricyclo[4.2.0.0<sup>2.5</sup>]octane amount to 1.572 Å. The tetratomic ring in tricyclo[3.3.0.0<sup>2.6</sup>]octane is a flattened tetrahedron with internuclear distances of 1.551 Å and 2.037 Å. The symmetry of C<sub>8</sub>H<sub>8</sub> <i>sin</i>-tricyclo[4.2.0.0<sup>2.5</sup>]octa-3,4,7,8-tetrayl moieties in prismanes and metal organic compounds (C<sub>8</sub>H<sub>8</sub>RhCl<sub>2</sub>RhC<sub>8</sub>H<sub>8</sub>, C<sub>8</sub>H<sub>8</sub>RhCl<sub>2</sub>RhC<sub>7</sub>H<sub>8</sub>, and C<sub>8</sub>H<sub>8</sub>PdCl<sub>2</sub>) is higher than the symmetry of a free <i>sin</i>-tricyclo[4.2.0.0<sup>2.5</sup>]octane molecule.