Abstract
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) 1H-NMR chemical shifts as constraints in DFT calculations, and (iii) use of root-mean-square deviation between experimentally determined and DFT calculated 1H-NMR chemical shifts considering the great sensitivity of 1H-NMR shielding to hydrogen bonding properties.
Highlights
Hydrogen bonding is a fundamental aspect in the determination of three-dimensional structures, reactivity, and functions of biological macromolecules, for encoding genetic information, in crystal engineering and in material sciences [1,2,3,4,5,6,7,8]
Developments in quantum chemical methods for calculating NMR chemical shifts [43,44,45] have led to an increasing number of studies which focus on the assignment or reassignment of individual protons and carbons [40], including hydrogen bonding effects [46,47,48], in the elucidation of chemical structures [45] and in the refinement of labile hydrogen positions [49,50]
We will summarize recent developments in the determination of labile hydrogen atomic positions in O–H···O hydrogen bonds with the combined use of density functional theory (DFT) calculations after a structure has been determined by X-ray from single crystals or from powders, and the use of root-mean-square deviation of experimental 1 H-NMR chemical shifts with DFT calculated chemical shifts
Summary
Hydrogen bonding is a fundamental aspect in the determination of three-dimensional structures, reactivity, and functions of biological macromolecules, for encoding genetic information, in crystal engineering and in material sciences [1,2,3,4,5,6,7,8]. Developments in quantum chemical methods for calculating NMR chemical shifts [43,44,45] have led to an increasing number of studies which focus on the assignment or reassignment of individual protons and carbons [40], including hydrogen bonding effects [46,47,48], in the elucidation of chemical structures [45] and in the refinement of labile hydrogen positions [49,50] Such calculations have played an important role in the new field of NMR crystallography where NMR spectroscopy is combined with X-ray diffraction to aid structural information [51,52,53]. We will comment on the future development of this field
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