Please use this identifier to cite or link to this item: https://apo.ansto.gov.au/dspace/handle/10238/5217
Title: On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: para-Nitroaniline as a test case
Authors: Pozzi, CG
Fantoni, AC
Goeta, AE
Gomes, ED
McIntyre, GJ
Punte, G
Keywords: Anisotropy
Performance
Molecular crystals
Neutron diffraction
Atoms
Hydrogen
Issue Date: 23-Sep-2013
Publisher: Elsevier Science BV.
Citation: Pozzi, C. G., Fantoni, A. C., Goeta, A. E., Gomes, E. D., McIntyre, G.J., & Punte, G. (2013). On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: para-Nitroaniline as a test case. Chemical Physics. 423, 85-91. doi:10.1016/j.chemphys.2013.07.004
Abstract: The use of crystal vibrational modes and frequencies calculated for the periodic system to complement a Translation Libration Screw (TLS) fit in the estimation of anisotropic displacement parameters (ADPs) of hydrogen atoms in molecular crystals is proposed. As a test case we have used the para-nitroaniline crystal, for which a reference set of ADPs has been obtained by performing a single crystal neutron diffraction study at 100 K. Although the largest difference between estimated and experimental reference values amounts to 0.06 angstrom(2), this value being about six times the experimental uncertainty, the agreement is better than three experimental uncertainties for 33 out of the total of 36 ADPs. The performance of the suggested method, particularly for the amino atoms, is thoroughly analyzed. © 2013, Elsevier Ltd.
Gov't Doc #: 5430
URI: http://dx.doi.org/10.1016/j.chemphys.2013.07.004
http://apo.ansto.gov.au/dspace/handle/10238/5217
ISSN: 0301-0104
Appears in Collections:Journal Articles

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.