$Refinement of labile hydrogen positions based on DFT calculations of 1 H NMR chemical shifts: comparison with X-ray and neutron diffraction methods$

Refinement of labile hydrogen positions based on DFT calculations of 1 H NMR chemical shifts: comparison with X-ray and neutron diffraction methods

Numerous gas phase electron diffraction, ultra-fast electron diffraction, X-ray and neutron diffraction experiments on β-dicarbonyl compounds exhibiting enol-enol tautomeric equilibrium, with emphasis on acetylacetone and dibenzoylmethane, have so far been reported with conflicting results on the st...

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Veröffentlicht in:	Organic & biomolecular chemistry 2017-05, Vol.15 (21), p.4655-4666
Hauptverfasser:	Siskos, Michael G, Choudhary, M Iqbal, Gerothanassis, Ioannis P
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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