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Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the 13C NMR chemical shifts of fluoromethanes at the DFT level

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Abstract

Calculation was carried out of chemical shifts in 13C NMR spectra for a series of fluoromethanes CH n F4−n (n = 0–4) by the methods of the electron density functional theory GIAO-DFT taking in consideration the solvent effect in the framework of the polarizable continuum model Tomasi IEF-PCM. The best results were obtained at the use of Keal-Tozer KT3 functional combined with Pople standard basis sets 6-311G(d,p) and 6-311++G(d,p), and also with Jensen special set pcS-2 containing tight p-functions. The optimum reference in the calculation of chemical shifts in 13C NMR spectra for the fluoromethanes series is TMS.

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Authors and Affiliations

  1. Favorsky Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk, 664033, Russia

    S. V. Fedorov, Yu. Yu. Rusakov & L. B. Krivdin

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  1. S. V. Fedorov
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  2. Yu. Yu. Rusakov
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  3. L. B. Krivdin
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Correspondence to L. B. Krivdin.

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Original English Text © S.V. Fedorov, Yu.Yu. Rusakov, L.B. Krivdin, 2014, published in Zhurnal Organicheskoi Khimii, 2014, Vol. 50, No. 2, pp. 172–176.

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Fedorov, S.V., Rusakov, Y.Y. & Krivdin, L.B. Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the 13C NMR chemical shifts of fluoromethanes at the DFT level. Russ J Org Chem 50, 160–164 (2014). https://doi.org/10.1134/S107042801402002X

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  • DOI: https://doi.org/10.1134/S107042801402002X

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