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Contribution of localized molecular orbitals to the proton magnetic screening constant of PX3 molecules

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

Conclusions

  1. 1.

    A calculation of the magnetic screening constants of the protons in the PH3 and P(CH3)3 molecules with the aid of localized molecular orbitals has been carried out for the first time.

  2. 2.

    The contribution to σ from the canonical and localized molecular orbitals coincide with sufficient accuracy.

  3. 3.

    Localized molecular orbitals make it possible to individually evaluate the contribution of the bonds and lone pairs to the magnetic screening constant.

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Authors and Affiliations

  1. V. I. Ul'yanov-Lenin Kazan' State University, USSR

    R. M. Aminova, M. B. Zuev & I. D. Morozova

  2. A. E. Arbuzov Institute of Organic and Physical Chemistry, Academy of Sciences of the USSR, Kazan Branch, USSR

    R. M. Aminova, M. B. Zuev & I. D. Morozova

Authors
  1. R. M. Aminova
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  2. M. B. Zuev
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  3. I. D. Morozova
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 10, pp. 2190–2194, October, 1979.

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Aminova, R.M., Zuev, M.B. & Morozova, I.D. Contribution of localized molecular orbitals to the proton magnetic screening constant of PX3 molecules. Russ Chem Bull 28, 2013–2016 (1979). https://doi.org/10.1007/BF00947543

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  • DOI: https://doi.org/10.1007/BF00947543

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