Anisotropic displacement parameters for H atoms using an ONIOM approach

Whitten, Andrew R. and Spackman, Mark A. (2006) Anisotropic displacement parameters for H atoms using an ONIOM approach. Acta Crystallographica. Section B: Structural Science, B62 5: 875-888. doi:10.1107/S0108768106020787

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Author Whitten, Andrew R.
Spackman, Mark A.
Title Anisotropic displacement parameters for H atoms using an ONIOM approach
Journal name Acta Crystallographica. Section B: Structural Science   Check publisher's open access policy
ISSN 0108-7681
1600-5740
Publication date 2006-10
Sub-type Article (original research)
DOI 10.1107/S0108768106020787
Open Access Status File (Publisher version)
Volume B62
Issue 5
Start page 875
End page 888
Total pages 14
Place of publication Oxford, U.K.
Publisher Wiley-Blackwell
Language eng
Subject 0306 Physical Chemistry (incl. Structural)
Formatted abstract
X-ray diffraction data cannot provide anisotropic displacement parameters (ADPs) for H atoms, a major outstanding problem in charge-density analysis of molecular crystals. Although neutron diffraction experiments are the preferred source of this information, for a variety of reasons they are possible only for a minority of materials of interest. To date, approximate procedures combine rigid-body analysis of the molecular heavy-atom skeleton, based on ADPs derived from the X-ray data, with estimates of internal motion provided by spectroscopic data, analyses of neutron diffraction data on related compounds, or ab initio calculations on isolated molecules. Building on these efforts, an improved methodology is presented, incorporating information on internal vibrational motion from ab initio cluster calculations using the ONIOM approach implemented in GAUSSIAN03. The method is tested by comparing model H-atom ADPs with reference values, largely from neutron diffraction experiments, for a variety of molecular crystals: benzene, 1-methyluracil, α-glycine, xylitol and 2-methyl-4-nitroaniline. The results are impressive and, as the method is based on widely available software, and is in principle widely applicable, it offers considerable promise in future charge-density studies of molecular crystals.
Keyword Anisotropic displacement parameters
H atoms
Cluster calculations
Charge-density analysis
Thermal motion
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
Institute for Molecular Bioscience - Publications
 
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Created: Fri, 19 Feb 2010, 14:45:56 EST by Sue Green on behalf of Institute for Molecular Bioscience