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dc.contributor.authorNg, MCC-
dc.contributor.authorHarper, JB-
dc.contributor.authorStampfl, APJ-
dc.contributor.authorKearley, GJ-
dc.contributor.authorRols, S-
dc.contributor.authorStride, JA-
dc.date.accessioned2014-06-12T05:34:04Z-
dc.date.available2014-06-12T05:34:04Z-
dc.date.issued2012-10-01-
dc.identifier.citationNg, M. C. C., Harper, J. B., Stampfl, A. P. J., Kearley, G. J., Rols, S., & Stride, J. A. (2012). Central-Atom Size Effects on the Methyl Torsions of Group XIV Tetratolyls. Chemistry-A European Journal, 18(41), 13018-13024. doi:10.1002/chem.201202105en_AU
dc.identifier.govdoc4576-
dc.identifier.issn0947-6539-
dc.identifier.urihttp://dx.doi.org/10.1002/chem.201202105en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/5688-
dc.description.abstractThe Group XIV tetratolyl series X(C6H4-CH3)4 (X=C, Si, Ge, Sn, Pb) were studied by using inelastic neutron scattering to measure the low-energy phonon spectra to directly access the methyl-group torsional modes. The effect of increased molecular radius as a function of the size of the central atom was shown to have direct influence on the methyl dynamics, reinforced with the findings of molecular dynamics and contact surface calculations, based upon the solid-state structures. The torsional modes in the lightest analogue were found to be predominantly intramolecular: the Si and Ge analogues have a high degree of intermolecular methylmethyl group interactions, whilst the heaviest analogues (Sn and Pb) showed pronounced intermolecular methyl interactions with the whole phonon bath of the lattice modes. © 2012, Wiley-VCH Verlag GmbH & Co. KGaAen_AU
dc.language.isoenen_AU
dc.publisherWiley-V C H Verlag GMBHen_AU
dc.subjectScatteringen_AU
dc.subjectNeutronsen_AU
dc.subjectCrystalsen_AU
dc.subjectDensity functional methoden_AU
dc.subjectMetalsen_AU
dc.subjectCrystal latticesen_AU
dc.titleCentral-Atom Size Effects on the Methyl Torsions of Group XIV Tetratolylsen_AU
dc.typeJournal Articleen_AU
dc.date.statistics2014-06-12-
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