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

Thomas, Lynne H and Florence, Alastair and Wilson, Chick C. (2009) Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction. New Journal of Chemistry, 33 (12). pp. 2486-2490. ISSN 1144-0546

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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.

Author(s):Thomas, Lynne H, Florence, Alastair ORCID logoORCID: https://orcid.org/0000-0002-9706-8364 and Wilson, Chick C.
Item type:Article
ID code:33080
Keywords:intramolecular hydrogen bond , neutron diffraction , pharmacology , Therapeutics. Pharmacology, Materials Chemistry, Chemistry(all), Catalysis
Subjects:Medicine > Therapeutics. Pharmacology
Department:Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
Depositing user: Pure Administrator
Date deposited:31 Aug 2011 13:58
Last modified:15 Nov 2019 05:33
URI:https://strathprints.strath.ac.uk/id/eprint/33080
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