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

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

Abstract A comparison of computed 19F 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 CH2Cl2. We show this for systems ranging from the fluoride ion and the bifluor...

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Bibliographic Details
Main Authors: Prof. Dr. Martin Kaupp, Caspar J. Schattenberg, Dr. Robert Müller, Marc Reimann
Format: Article
Language:English
Published: Wiley-VCH 2022-12-01
Series:ChemistryOpen
Subjects:
NMR chemical shifts
solvation effects
hydrogen bonding
density functional theory
solvation free energy
Online Access:https://doi.org/10.1002/open.202200146

Internet

https://doi.org/10.1002/open.202200146

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