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Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of ¹⁹ F NMR Shifts versus Thermochemistry.

ABSTRACT: A comparison of computed ¹⁹ F NMR chemical shifts and experiment provides evidence for large specific solvent effects for fluoride-type anions interacting with the σ*(C-H) orbitals in organic solvents like MeCN or CH₂ Cl₂ . We show this for systems ranging from the fluoride ion and the bifluoride ion [FHF]^- to polyhalogen anions [ClF_x ]^- . Discrepancies between computed and experimental shifts when using continuum solvent models like COSMO or force-field-based descriptions like the 3D-RISM-SCF model show specific orbital interactions that require a quantum-mechanical treatment of the solvent molecules. This is confirmed by orbital analyses of the shielding constants, while less negatively charged fluorine atoms (e. g., in [E

SUBMITTER: Kaupp M

PROVIDER: S-EPMC9716039 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of ¹⁹ F NMR Shifts versus Thermochemistry.

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Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19 F NMR Shifts versus Thermochemistry.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of ¹⁹ F NMR Shifts versus Thermochemistry.