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

Molecules

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