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

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dc.contributor.authorPozzi, CGen_AU
dc.contributor.authorFantoni, ACen_AU
dc.contributor.authorGoeta, AEen_AU
dc.contributor.authorGomes, EDen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorPunte, Gen_AU
dc.date.accessioned2014-02-05T05:48:58Zen_AU
dc.date.available2014-02-05T05:48:58Zen_AU
dc.date.issued2013-09-23en_AU
dc.date.statistics2014-02-05en_AU
dc.description.abstractThe 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.en_AU
dc.identifier.citationPozzi, 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.2013.07.004en_AU
dc.identifier.govdoc5430en_AU
dc.identifier.issn0301-0104en_AU
dc.identifier.journaltitleChemical Physicsen_AU
dc.identifier.pagination85-91en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.chemphys.2013.07.004en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/5217en_AU
dc.identifier.volume423en_AU
dc.language.isoenen_AU
dc.publisherElsevier Science BV.en_AU
dc.subjectAnisotropyen_AU
dc.subjectPerformanceen_AU
dc.subjectMolecular crystalsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectAtomsen_AU
dc.subjectHydrogenen_AU
dc.titleOn 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 caseen_AU
dc.typeJournal Articleen_AU
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