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Investigation of the electronic influence of substituents in the series of benzoic, butyric, and acetic acids by the Hoffman MO LCAO method

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

Conclusions

  1. 1.

    A quantum-chemical calculation of the molecules of a number of substituted benzoic, acetic, and butyric acids was conducted by the Hoffman MO LCAO method.

  2. 2.

    The charge on the carbon atom bonded to the carboxyl group changes negligibly for meta-substituted acids, while in the case of para-benzoic acids it is correlated with the MacDaniel and Brown thermodynamicσ-constants.

  3. 3.

    In the molecules of unbranched aliphatic acids, the electronic influence of substituents is practically quenched on the third carbon atom.

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Authors and Affiliations

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

    M. M. Krayshkin, S. G. Gagarin & V. V. Sevost'yanova

Authors
  1. M. M. Krayshkin
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  2. S. G. Gagarin
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  3. V. V. Sevost'yanova
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 1, pp. 37–40, January, 1970.

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Krayshkin, M.M., Gagarin, S.G. & Sevost'yanova, V.V. Investigation of the electronic influence of substituents in the series of benzoic, butyric, and acetic acids by the Hoffman MO LCAO method. Russ Chem Bull 19, 33–36 (1970). https://doi.org/10.1007/BF00913919

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  • DOI: https://doi.org/10.1007/BF00913919

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