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Theoretical and Experimental Chemistry

, Volume 21, Issue 3, pp 346–349 | Cite as

Quantum-chemical simulation of the solvation of protons in nonaqueous solutions

  • Yu. Ya. Fialkov
  • V. M. Pinchuk
  • L. B. Shevardina
  • S. I. Rudneva
  • V. L. Chumak
Article

Abstract

Calculations of the spatial and electronic structures of complexes of H+ with pyridine, dimethylaniline, diphenylamine, dimethyl sulfoxide, and propylene carbonate molecules have been carried out. The ion-molecule bonding energies have been determined, and an analysis of the wave functions of the complexes has been carried out. The calculations were carried out by the SCF-MO-LCAO method in the all-valence-electron MINDO/3 approximation. The model has been confirmed by independent conductometric measurements.

Keywords

Propylene Wave Function Pyridine Dimethyl Sulfoxide 
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 1985

Authors and Affiliations

  • Yu. Ya. Fialkov
    • 1
  • V. M. Pinchuk
    • 1
  • L. B. Shevardina
    • 1
  • S. I. Rudneva
    • 1
  • V. L. Chumak
    • 1
  1. 1.Kiev Polytechnic InstituteUSSR

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