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Issue 12, 2009
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Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction

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Abstract

The short intramolecular hydrogen bond in dibenzoylmethane has been studied by variable temperature neutron and X-ray single-crystal diffraction. Fourier difference maps have been used to image both the nuclear and electronic density of the hydrogen bond, in addition to determination of the refined positions obtained from the maxima of these densities. The nuclear density obtained from the neutron diffraction data shows an asymmetric position of the hydrogen atom in the hydrogen bond which is invariant as a function of temperature. The electronic density imaged from X-ray measurements, on the other hand, shows a migration of the bonding density from an asymmetric position at low temperatures to an almost centred position at room temperature.

Graphical abstract: Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction

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Publication details

The article was received on 05 May 2009, accepted on 08 Jul 2009 and first published on 04 Nov 2009


Article type: Paper
DOI: 10.1039/B908915B
Citation: New J. Chem., 2009,33, 2486-2490
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    Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction

    L. H. Thomas, A. J. Florence and C. C. Wilson, New J. Chem., 2009, 33, 2486
    DOI: 10.1039/B908915B

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