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Probing hydrogen positions in hydrous compounds: information from parametric neutron powder diffraction studies

Ting, Valeska P.; Henry, Paul LU ; Schmidtmann, Marc; Wilson, Chick C. and Weller, Mark T. (2012) In Physical Chemistry Chemical Physics 14(19). p.6914-6921
Abstract
We demonstrate the extent to which modern detector technology, coupled with a high flux constant wavelength neutron source, can be used to obtain high quality diffraction data from short data collections, allowing the refinement of the full structures (including hydrogen positions) of hydrous compounds from in situ neutron powder diffraction measurements. The in situ thermodiffractometry and controlled humidity studies reported here reveal that important information on the reorientations of structural water molecules with changing conditions can be easily extracted, providing insight into the effects of hydrogen bonding on bulk physical properties. Using crystalline BaCl2 center dot 2H(2)O as an example system, we analyse the structural... (More)
We demonstrate the extent to which modern detector technology, coupled with a high flux constant wavelength neutron source, can be used to obtain high quality diffraction data from short data collections, allowing the refinement of the full structures (including hydrogen positions) of hydrous compounds from in situ neutron powder diffraction measurements. The in situ thermodiffractometry and controlled humidity studies reported here reveal that important information on the reorientations of structural water molecules with changing conditions can be easily extracted, providing insight into the effects of hydrogen bonding on bulk physical properties. Using crystalline BaCl2 center dot 2H(2)O as an example system, we analyse the structural changes in the compound and its dehydration intermediates with changing temperature and humidity levels to demonstrate the quality of the dynamic structural information on the hydrogen atoms and associated hydrogen bonding that can be obtained without resorting to sample deuteration. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
14
issue
19
pages
6914 - 6921
publisher
Royal Society of Chemistry
external identifiers
  • wos:000303251100027
  • scopus:84860356689
ISSN
1463-9084
DOI
10.1039/c2cp40366h
language
English
LU publication?
yes
id
7a725ae5-6834-4e2b-86f5-1bfeaed2751e (old id 2570796)
date added to LUP
2012-06-01 15:00:34
date last changed
2017-01-01 05:38:38
@article{7a725ae5-6834-4e2b-86f5-1bfeaed2751e,
  abstract     = {We demonstrate the extent to which modern detector technology, coupled with a high flux constant wavelength neutron source, can be used to obtain high quality diffraction data from short data collections, allowing the refinement of the full structures (including hydrogen positions) of hydrous compounds from in situ neutron powder diffraction measurements. The in situ thermodiffractometry and controlled humidity studies reported here reveal that important information on the reorientations of structural water molecules with changing conditions can be easily extracted, providing insight into the effects of hydrogen bonding on bulk physical properties. Using crystalline BaCl2 center dot 2H(2)O as an example system, we analyse the structural changes in the compound and its dehydration intermediates with changing temperature and humidity levels to demonstrate the quality of the dynamic structural information on the hydrogen atoms and associated hydrogen bonding that can be obtained without resorting to sample deuteration.},
  author       = {Ting, Valeska P. and Henry, Paul and Schmidtmann, Marc and Wilson, Chick C. and Weller, Mark T.},
  issn         = {1463-9084},
  language     = {eng},
  number       = {19},
  pages        = {6914--6921},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {Probing hydrogen positions in hydrous compounds: information from parametric neutron powder diffraction studies},
  url          = {http://dx.doi.org/10.1039/c2cp40366h},
  volume       = {14},
  year         = {2012},
}