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 1144-0546Full text not available in this repository. (Request a copy from the Strathclyde author)
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.
|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:||22 Mar 2017 11:34|