Molecules | |
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 | |
M. Iqbal Choudhary1  Ioannis P. Gerothanassis2  Michael G. Siskos3  | |
[1] Biochemistry, Department of Chemistry, University of Ioannina, Ioannina GR-45110, Greece;H.E.J. Research Institute of Chemistry, International Center for Biological and Chemical Sciences, University of Karachi, Karachi 75270, Pakistan;;Section of Organic Chemistry & | |
关键词: chemical shifts; hydrogen bonding; DFT; X-ray diffraction; NMR; | |
DOI : 10.3390/molecules22030415 | |
来源: DOAJ |
【 摘 要 】
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.
【 授权许可】
Unknown