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Quantum-chemical treatment of the mechanism of urethane formation by the extended Hückel method

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

Conclusions

  1. 1.

    Potential curves for model reactions of urethane formation have been calculated by the extended Hückel method. It has been shown that stable intermediate complexes are formed between the reactants in the course of these reactions.

  2. 2.

    The structure of this complex is close to that of urethane itself. Complexing weakens the N=C bond more than the C=O bond.

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Authors and Affiliations

  1. Institute of Chemical Physics, Academy of Sciences of the USSR, Moscow

    S. P. Bondarenko, R. P. Tiger, A. A. Bagatur'yants, E. V. Borisov, V. L. Lebedev & S. G. Éntelis

Authors
  1. S. P. Bondarenko
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  2. R. P. Tiger
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  3. A. A. Bagatur'yants
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  4. E. V. Borisov
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  5. V. L. Lebedev
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  6. S. G. Éntelis
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 2, pp. 293–299, February, 1977.

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Bondarenko, S.P., Tiger, R.P., Bagatur'yants, A.A. et al. Quantum-chemical treatment of the mechanism of urethane formation by the extended Hückel method. Russ Chem Bull 26, 256–262 (1977). https://doi.org/10.1007/BF00921826

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  • DOI: https://doi.org/10.1007/BF00921826

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