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

Michael Siskos, M. Choudhary, Ioannis Gerothanassis
<span title="2017-03-07">2017</span> <i title="MDPI AG"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/dstyyzbt45gknhqqjsh45p55h4" style="color: black;">Molecules</a> </i> &nbsp;
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
more &raquo; ... 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.
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.3390/molecules22030415">doi:10.3390/molecules22030415</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/28272366">pmid:28272366</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/ewngeamfrrcrvfkp22x3z4nliu">fatcat:ewngeamfrrcrvfkp22x3z4nliu</a> </span>
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