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Volume 115, 2017 - Issue 24

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On the significant relativistic heavy atom effect on ¹³C NMR chemical shifts of β- and γ-carbons in seleno- and telluroketones

Yuriy Yu. RusakovA.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russian Federation

Irina L. RusakovaA.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russian FederationCorrespondence[email protected]

Leonid B. KrivdinA.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russian Federation

Pages 3117-3127 | Received 12 Apr 2017, Accepted 26 Jun 2017, Published online: 14 Jul 2017

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https://doi.org/10.1080/00268976.2017.1350292
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Irina L. Rusakova, Stepan A. Ukhanev & Yuriy Yu. Rusakov. (2023) On the relativistic effects on 19F nuclear magnetic resonance chemical shifts in the presence of iodine atoms. Journal of Fluorine Chemistry 271, pages 110188.
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Yuriy Yu. Rusakov & Irina L. Rusakova. (2023) New efficient pecS- n ( n = 1, 2) basis sets for quantum chemical calculations of 31 P NMR chemical shifts . Physical Chemistry Chemical Physics 25:28, pages 18728-18741.
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Yuriy Yu. Rusakov & Irina L. Rusakova. (2023) New pecJ-n (n = 1, 2) Basis Sets for Selenium Atom Purposed for the Calculations of NMR Spin–Spin Coupling Constants Involving Selenium. International Journal of Molecular Sciences 24:9, pages 7841.
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Irina L. Rusakova & Yuriy Yu. Rusakov. (2023) On the Utmost Importance of the Basis Set Choice for the Calculations of the Relativistic Corrections to NMR Shielding Constants. International Journal of Molecular Sciences 24:7, pages 6231.
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Irina L. Rusakova & Yuriy Yu. Rusakov. (2023) Relativistic Effects from Heavy Main Group p-Elements on the NMR Chemical Shifts of Light Atoms: From Pioneering Studies to Recent Advances. Magnetochemistry 9:1, pages 24.
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Subhrakant Jena, Chinmay Routray, Juhi Dutta & Himansu S. Biswal. (2022) Hydrogen Bonding Directed Reversal of 13 C NMR Chemical Shielding . Angewandte Chemie International Edition 61:41.
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Subhrakant Jena, Chinmay Routray, Juhi Dutta & Himansu S. Biswal. (2022) Hydrogen Bonding Directed Reversal of 13 C NMR Chemical Shielding . Angewandte Chemie 134:41.
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Yu. Yu. Rusakov & I. L. Rusakova. (2020) What Most Affects the Accuracy of 125 Te NMR Chemical Shift Calculations . The Journal of Physical Chemistry A 124:33, pages 6714-6725.
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Jan Vı́cha, Jan Novotný, Stanislav Komorovsky, Michal Straka, Martin Kaupp & Radek Marek. (2020) Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chemical Reviews 120:15, pages 7065-7103.
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Irina L. Rusakova & Yuriy Yu Rusakov. (2020) Correlated ab initio calculations of one-bond 31 P 77 Se and 31 P 125 Te spin-spin coupling constants in a series of PSe and PTe systems accounting for relativistic effects (part 2) . Magnetic Resonance in Chemistry.
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Irina L. Rusakova & Yuriy Yu. Rusakov. (2019) On the heavy atom on light atom relativistic effect in the NMR shielding constants of phosphine tellurides. Magnetic Resonance in Chemistry 57:12, pages 1071-1083.
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Leonid B. Krivdin. (2019) Computational 1 H NMR: Part 1. Theoretical background . Magnetic Resonance in Chemistry 57:11, pages 897-914.
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Leonid B. Krivdin. (2019) Computational protocols for calculating 13C NMR chemical shifts. Progress in Nuclear Magnetic Resonance Spectroscopy 112-113, pages 103-156.
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Yuriy Yu. Rusakov & Irina L. Rusakova. (2019) Long-range relativistic heavy atom effect on 1 H NMR chemical shifts of selenium- and tellurium-containing compounds . International Journal of Quantum Chemistry 119:3, pages e25809.
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Jama Ariai & Giacomo Saielli. (2019) “Through-Space” Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids. ChemPhysChem 20:1, pages 108-115.
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Yury Yu Rusakov, Irina L. Rusakova & Leonid B. Krivdin. (2018) Relativistic heavy atom effect on the 31 P NMR parameters of phosphine chalcogenides. Part 1. Chemical shifts . Magnetic Resonance in Chemistry 56:11, pages 1061-1073.
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Yu.Yu. Rusakov & I.L. Rusakova. (2018) Relativistic heavy atom effect on 13 C NMR chemical shifts initiated by adjacent multiple chalcogens . Magnetic Resonance in Chemistry 56:8, pages 716-726.
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On the significant relativistic heavy atom effect on ¹³C NMR chemical shifts of β- and γ-carbons in seleno- and telluroketones

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On the significant relativistic heavy atom effect on 13C NMR chemical shifts of β- and γ-carbons in seleno- and telluroketones

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On the significant relativistic heavy atom effect on ¹³C NMR chemical shifts of β- and γ-carbons in seleno- and telluroketones