Abstract
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[4.2.2.22,5]dodeca-1.5-diene (II, D 2h ) and 2,5-dimethylenetricyclo[4.2.2.01,6]decane (III, C 2)), and pentacyclo [4.2.2.22,5]dodecane (IV, D 2) 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).
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
J. Casanova, J. Bragin, and F. D. Cottrell, J. Am. Chem. Soc., 100, No. 7, 2264/2265 (1978).
K. B. Wiberg, M. G. Matturro, P. J. Okarma, and M. E. Jason, ibid., 106, No. 7, 2194–2200 (1984).
K. B. Wiberg, R. D. Adams, P. J. Okarma, et al., ibid., 106, No. 7, 2200–2206 (1984).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, No. 11, 1347–1363 (1993).
A. A. Granovsky, http://classic.chem.msu.su/gran/games/index.html.
L. V. Vilkov, V. S. Mastryukov, and N. I. Sadova, Determination of the Geometric Structure of Free Molecules [in Russian], Mir, Moscow (1983).
K. K. Kalninsh and S. G. Semenov, J. Struct. Chem., 49, No. 6, 1108–1110 (2008).
Yu. V. Zefirov and P. M. Zorkii, ibid., 15, No. 1, 118–122 (1974).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text Copyright © 2010 by K. K. Kalninsh and S. G. Semenov
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 51, No. 2, pp. 383–386, March–April, 2010.
Rights and permissions
About this article
Cite this article
Kalninsh, K.K., Semenov, S.G. Quantum chemical study of the structure of bicyclo[2.2.0]hex-1(4)-ene and its dimers. J Struct Chem 51, 370–373 (2010). https://doi.org/10.1007/s10947-010-0053-8
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10947-010-0053-8