Home – Home – Jornals – Journal of Structural Chemistry 2010 number 2

The RHF, B3LYP, and PBE0/6-311G** quantum chemical methods are used to determine the point symmetry group and the equilibrium structure of bicyclo[2.2.0]hex-1(4)-ene (I, D_2h), its two stable dimers (tricyclo[4.2.2.2^2,5]dodeca-1.5-diene (II, D_2h) and 2,5-dimethylenetricyclo[4.2.2.0^1,6]decane (III, C₂)), and pentacyclo [4.2.2.2^2,5]dodecane (IV, D₂) that is a hypothetical intermediate in the dimerization reaction of the molecules of I. The relation of total energies is obtained with regard to zero-point vibrations: E(III) < E(II) ? E(IV) ? 2E(I).