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Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods
<span title="2017-03-07">2017</span>
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The exact knowledge of hydrogen atomic positions of O-H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry. The objective of this review article is to summarize recent developments in the refinement of labile hydrogen positions with the use of: (i) density functional theory (DFT) calculations after a structure has been determined by X-ray from single crystals or from powders; (ii) 1 H-NMR chemical shifts as constraints
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... DFT calculations, and (iii) use of root-mean-square deviation between experimentally determined and DFT calculated 1 H-NMR chemical shifts considering the great sensitivity of 1 H-NMR shielding to hydrogen bonding properties.
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