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- Title
Hydrogen Atomic Positions of O-H…O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with <sup>1</sup>H-NMR Chemical Shifts and X-ray Diffraction Methods.
- Authors
Siskos, Michael G.; Choudhary, M. Iqbal; Gerothanassis, Ioannis P.
- 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.
- Subjects
HYDROGEN atom; HYDROGEN bonding; QUANTUM chemistry; NUCLEAR magnetic resonance; DENSITY functional theory; SINGLE crystals
- Publication
Molecules, 2017, Vol 22, Issue 3, p415
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules22030415