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

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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.

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Authors and Affiliations

  1. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, Irkutsk, 664033, Russia

    K. A. Chernyshev, V. A. Semenov & L. B. Krivdin

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  1. K. A. Chernyshev
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  2. V. A. Semenov
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  3. L. B. Krivdin
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Correspondence to L. B. Krivdin.

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Dedicated to Full Member of the Russian Academy of Sciences I.P. Beletskaya on her jubilee

Original Russian Text © K.A. Chernyshev, V.A. Semenov, L.B. Krivdin, 2013, published in Zhurnal Organicheskoi Khimii, 2013, Vol. 49, No. 3, pp. 392–397.

For communication VII, see [1].

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Chernyshev, K.A., Semenov, V.A. & Krivdin, L.B. Quantum-chemical calculations of NMR chemical shifts of organic molecules: VIII. Solvation effects on 15N NMR chemical shifts of nitrogen-containing heterocycles. Russ J Org Chem 49, 379–383 (2013). https://doi.org/10.1134/S1070428013030111

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  • DOI: https://doi.org/10.1134/S1070428013030111

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