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

  • R. M. Aminova
  • M. B. Zuev
  • I. D. Morozova
Physical Chemistry
  • 26 Downloads

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.

     

Keywords

Molecular Orbital Lone Pair Sufficient Accuracy Screening Constant Localize Molecular Orbital 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Publishing Corporation 1980

Authors and Affiliations

  • R. M. Aminova
    • 1
    • 2
  • M. B. Zuev
    • 1
    • 2
  • I. D. Morozova
    • 1
    • 2
  1. 1.V. I. Ul'yanov-Lenin Kazan' State UniversityUSSR
  2. 2.A. E. Arbuzov Institute of Organic and Physical ChemistryAcademy of Sciences of the USSR, Kazan BranchUSSR

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