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Some quantum mechanical indices of reactivity

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Conclusions

  1. 1.

    A method was proposed for the determination of the effective Hamiltonian, on the basis of the ionization potentials of the molecule.

  2. 2.

    An interpretation was given for the elements of the matrix þ permitting their application to the explanation of the mechanism of chemical reactions.

  3. 3.

    A linear relationship was established between the logarithms of the rate constants of electrophilic substitution reactions and the ionization potentials of the molecules.

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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 6, pp. 1274–1282, June, 1975.

In conclusion, let us express our gratitude to D. A. Bochvar and N. P. Gambaryan for their discussion of the results obtained.

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Tomilin, O.B., Stankevich, I.V. Some quantum mechanical indices of reactivity. Russ Chem Bull 24, 1176–1183 (1975). https://doi.org/10.1007/BF00922041

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Keywords

  • Linear Relationship
  • Ionization Potential
  • Substitution Reaction
  • Mechanical Index
  • Electrophilic Substitution