Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 18, Issue 41, Pages 13018-13024Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201202105
Keywords
crystal engineering; density functional calculations; intermolecular interactions; molecular dynamics; neutron scattering
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Funding
- UNSW ECR
- ARC [DP0880199]
- AMFRP [07/08-N-16]
- Australian Research Council [DP0880199] Funding Source: Australian Research Council
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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.
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