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000188359 0247_ $$2doi$$a10.1021/jp412228r
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000188359 1001_ $$0P:(DE-Juel1)143752$$aJalarvo, Niina$$b0$$eCorresponding Author$$ufzj
000188359 245__ $$aStructure and Dynamics of Octamethyl-POSS Nanoparticles
000188359 260__ $$aWashington, DC$$bSoc.$$c2014
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000188359 520__ $$aPolyoligosilsesquioxanes (POSS) are a large family of Si–O cage molecules that have diameters of 1–2 nm and can be viewed as perfectly monodisperse silica nanoparticles. POSS can be synthesized with a wide variety of functional ligands attached to their surfaces. Here we report the results of a comprehensive study of the crystal structure and ligand dynamics of one of the simplest POSS nanoparticles, octamethyl-POSS or Si8O12(CH3)8, where the central Si8O12 cage is surrounded by eight methyl ligands. Neutron powder diffraction data highlight the presence of strongly temperature-dependent methyl group rotational dynamics. Vibrational spectra were measured using Raman and inelastic neutron scattering techniques, and the results of the measurements were compared with the predictions of density functional theory calculations. In particular, the inelastic neutron scattering spectra show the fundamental and first overtone transitions of the methyl torsional vibrations; these transitions are forbidden in both Raman and infrared spectroscopy for the molecule with its ideal octahedral symmetry. The energies of these transitions are used to determine the height of the torsional energy barrier. Direct measurements of the methyl group dynamics using quasielastic incoherent neutron scattering provide the hydrogen atom jump distance and the activation energy for rotation of the methyl groups. Together these results provide a detailed picture of the structure and ligand dynamics of this POSS molecule.
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000188359 7001_ $$0P:(DE-HGF)0$$aGourdon, Olivier$$b1
000188359 7001_ $$0P:(DE-HGF)0$$aEhlers, Georg$$b2
000188359 7001_ $$0P:(DE-HGF)0$$aTyagi, Madhusudan$$b3
000188359 7001_ $$0P:(DE-HGF)0$$aKumar, Sanat K.$$b4
000188359 7001_ $$0P:(DE-HGF)0$$aDobbs, Kerwin D.$$b5
000188359 7001_ $$0P:(DE-HGF)0$$aSmalley, Robert J.$$b6
000188359 7001_ $$0P:(DE-HGF)0$$aGuise, William E.$$b7
000188359 7001_ $$0P:(DE-HGF)0$$aRamirez-Cuesta, Anibal$$b8
000188359 7001_ $$0P:(DE-HGF)0$$aWildgruber, Christoph$$b9
000188359 7001_ $$0P:(DE-HGF)0$$aCrawford, Michael K.$$b10
000188359 773__ $$0PERI:(DE-600)2256522-X$$a10.1021/jp412228r$$gVol. 118, no. 10, p. 5579 - 5592$$n10$$p5579 - 5592$$tThe @journal of physical chemistry <Washington, DC> / C$$v118$$x1932-7455$$y2014
000188359 8564_ $$uhttp://pubs.acs.org/doi/abs/10.1021/jp412228r
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