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Russian Journal of Organic Chemistry

, Volume 49, Issue 3, pp 379–383 | Cite as

Quantum-chemical calculations of NMR chemical shifts of organic molecules: VIII. Solvation effects on 15N NMR chemical shifts of nitrogen-containing heterocycles

  • K. A. Chernyshev
  • V. A. Semenov
  • L. B. Krivdin
Article

Abstract

Effect of solvation on the accuracy of DFT quantum-chemical calculations of 15N NMR chemical shifts of pyrrole, N-methylpyrrole, and pyridine was studied. The use of continuum model is sufficient to obtain consistent theoretical σN values for weakly polar aprotic solvents, whereas solvation effects in strongly polar and protic solvents should be taken into account in the explicit form.

Keywords

Pyrrole Polarizable Continuum Model Protic Solvent Polar Aprotic Solvent Continuum Solvent Model 
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

© Pleiades Publishing, Ltd. 2013

Authors and Affiliations

  • K. A. Chernyshev
    • 1
  • V. A. Semenov
    • 1
  • L. B. Krivdin
    • 1
  1. 1.Favorskii Irkutsk Institute of Chemistry, Siberian BranchRussian Academy of SciencesIrkutskRussia

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