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The inductive effect of a radical center and transferability of the properties of functional groups in n-alkyl radicals

  • Structure of Matter and Quantum Chemistry
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Abstract

Electron density distribution in n-alkyl radicals (from ethyl to n-octyl) was studied by the B3LYP/6-311++G(3df,3pd) DFT method. The theory of atoms in molecules was used to show that the inductive effect of a free valence extends to two neighboring CH2 groups. The electronegativities χ(C•H2) > χ(CH3) > χ(CH2) of groups and χ(C•) > χ(H) > χ(C) atoms were qualitatively determined. The group method for calculating the enthalpies of formation of n-alkyl radicals Δf H°(n-C n H2n+ 1, n > 5) was substantiated.

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Authors and Affiliations

  1. Tver State Medical Academy, Tver, Russia

    V. V. Turovtsev

  2. Tver State University, Sadovyi per. 35, Tver, 170002, Russia

    Yu. D. Orlov

  3. Institute of the Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia

    Yu. A. Lebedev

Authors
  1. V. V. Turovtsev
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  2. Yu. D. Orlov
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  3. Yu. A. Lebedev
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Correspondence to V. V. Turovtsev.

Additional information

Original Russian Text © V.V. Turovtsev, Yu.D. Orlov, Yu.A. Lebedev, 2009, published in Zhurnal Fizicheskoi Khimii, 2009, Vol. 83, No. 2, pp. 313–321.

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Turovtsev, V.V., Orlov, Y.D. & Lebedev, Y.A. The inductive effect of a radical center and transferability of the properties of functional groups in n-alkyl radicals. Russ. J. Phys. Chem. 83, 245–253 (2009). https://doi.org/10.1134/S0036024409020174

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