Hydrogen Atomic Positions of O-H center dot center dot center dot O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with H-1-NMR Chemical Shifts and X-ray Diffraction Methods

作者：Siskos Michael G; Choudhary M Iqbal; Gerothanassis Ioannis P^*

来源：Molecules, 2017, 22(3): 415.

DOI：10.3390/molecules22030415

• chemical shifts
• hydrogen bonding
• DFT
• X-ray diffraction
• NMR

The exact knowledge of hydrogen atomic positions of O-H<bold>O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry</bold>. 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) H-1-NMR chemical shifts as constraints in DFT calculations, and (iii) use of root-mean-square deviation between experimentally determined and DFT calculated H-1-NMR chemical shifts considering the great sensitivity of H-1-NMR shielding to hydrogen bonding properties.

• 出版日期2017-3