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

Lynne H Thomas, Alastair Florence, Chick C. Wilson

Research output: Contribution to journalArticle

33 Citations (Scopus)

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.


LanguageEnglish
Pages2486-2490
Number of pages5
JournalNew Journal of Chemistry
Volume33
Issue number12
DOIs
Publication statusPublished - 2009

Fingerprint

Neutron diffraction
Hydrogen
Hydrogen bonds
X ray diffraction
Atoms
X rays
Temperature
Neutrons
Diffraction
Single crystals

Keywords

  • intramolecular hydrogen bond
  • neutron diffraction
  • pharmacology

Cite this

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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.",
keywords = "intramolecular hydrogen bond , neutron diffraction , pharmacology",
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Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction. / Thomas, Lynne H; Florence, Alastair; Wilson, Chick C.

In: New Journal of Chemistry, Vol. 33, No. 12, 2009, p. 2486-2490.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction

AU - Thomas, Lynne H

AU - Florence, Alastair

AU - Wilson, Chick C.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

KW - intramolecular hydrogen bond

KW - neutron diffraction

KW - pharmacology

U2 - 10.1039/b908915b

DO - 10.1039/b908915b

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VL - 33

SP - 2486

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JO - New Journal of Chemistry

T2 - New Journal of Chemistry

JF - New Journal of Chemistry

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