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Quantum-chemical study of isomerization in the allene-methylacetylene-cyclopropene system

  • Physical Chemistry
  • Published:
Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Conclusions

  1. 1.

    Isomerization in the allene-methylacetylene-cyclopropene system has been studied through construction of the self-consistent field MO LCAO potential surface, working in the CNDO valence approximation with Boyd-Whitehead parametrization and configurational interaction.

  2. 2.

    The energetically preferred paths for passage from one of these hydrocarbons to another lead through cyclic intermediates with hydrogen atom bridging.

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Authors and Affiliations

  1. N. D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the USSR, Moscow

    V. L. Lebedev, A. A. Bagatur'yants, A. M. Taber & I. V. Kalechits

  2. All-Union Scientific-Research Institute of Organic Synthesis, Moscow

    V. L. Lebedev, A. A. Bagatur'yants, A. M. Taber & I. V. Kalechits

Authors
  1. V. L. Lebedev
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  2. A. A. Bagatur'yants
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  3. A. M. Taber
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  4. I. V. Kalechits
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 3, pp. 491–496, March, 1979.

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Lebedev, V.L., Bagatur'yants, A.A., Taber, A.M. et al. Quantum-chemical study of isomerization in the allene-methylacetylene-cyclopropene system. Russ Chem Bull 28, 452–457 (1979). https://doi.org/10.1007/BF00924810

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  • DOI: https://doi.org/10.1007/BF00924810

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