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Title: Central-atom size effects on the methyl torsions of group XIV tetratolyls
Authors: Ng, MCC
Harper, JB
Stampfl, APJ
Kearley, GJ
Rols, S
Stride, JA
Keywords: Scattering
Density functional method
Crystal lattices
Issue Date: 1-Oct-2012
Publisher: Wiley-V C H Verlag GMBH
Citation: Ng, 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.201202105
Abstract: The 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. KGaA
Gov't Doc #: 4576
ISSN: 0947-6539
Appears in Collections:Journal Articles

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