The gas-phase structure of the hexasilsesquioxane Si6O 9(OSiMe3)6

TY - JOUR

T1 - The gas-phase structure of the hexasilsesquioxane Si6O 9(OSiMe3)6

AU - Wann, D.A.

AU - Reilly, A.M.

AU - Rataboul, F.

AU - Lickiss, P.D.

AU - Rankin, D.W.H.

N1 - Cited By (since 1996):2 Export Date: 1 October 2013 Source: Scopus Language of Original Document: English Correspondence Address: Wann, D. A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, United Kingdom References: Lickiss, P.D., Rataboul, F., (2008) Adv. Organomet. Chem, 57, p. 1; Hoebbel, D., Vargha, A., Falke, B., Engelhardt, G., (1985) Z. Anorg. Allg. Chem, 521, p. 61; Harrison, P.G., Kannengiesser, R., Hall, C.J., (1997) Main Group Met. Chem, 20, p. 137; Caratzoulas, S., Vlachos, D.G., (2008) J. Phys. Chem. B, 112, p. 7; Hoebbel, D., Engelhardt, G., Samoson, A., Újszászy, K., Smolin, Y.I., (1987) Z. Anorg. Allg. Chem, 552, p. 236; Wann, D.A., Less, R.J., Rataboul, F., McCaffrey, P.D., Reilly, A.M., Robertson, H.E., Lickiss, P.D., Rankin, D.W.H., (2008) Organometallics, 27, p. 4183; Wann, D.A., Zakharov, A.V., Reilly, A.M., McCaffrey, P.D., Rankin, D.W.H., (2009) J. Phys. Chem. 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PY - 2009

Y1 - 2009

N2 - The equilibrium molecular structure of the hexasilsesquioxane, Si 6O9(OSiMe3)6, has been determined in the gas phase by electron diffraction. With OSi-containing substituents on the cage silicon atoms, this molecule closely resembles the moiety that if reproduced in a periodic manner would yield a zeolite-type structure. Semi-empirical molecular-dynamics (SE-MD) calculations were used to give amplitudes of vibration, vibrational distance corrections (differences between interatomic distances in the equilibrium structure and the vibrationally averaged distances that are given directly by the diffraction data) and anharmonic constants. A number of different SE-MD methods were tested, and their results are compared. The inclusion of d-type orbitals in the SE-MD method is crucial for obtaining accurate vibrational quantities for Si6O 9(OSiMe3)6, with the PM6 and MNDO/D methods both giving acceptable values. 2009 Verlag der Zeitschrift für Naturforschung, Tübingen.

AB - The equilibrium molecular structure of the hexasilsesquioxane, Si 6O9(OSiMe3)6, has been determined in the gas phase by electron diffraction. With OSi-containing substituents on the cage silicon atoms, this molecule closely resembles the moiety that if reproduced in a periodic manner would yield a zeolite-type structure. Semi-empirical molecular-dynamics (SE-MD) calculations were used to give amplitudes of vibration, vibrational distance corrections (differences between interatomic distances in the equilibrium structure and the vibrationally averaged distances that are given directly by the diffraction data) and anharmonic constants. A number of different SE-MD methods were tested, and their results are compared. The inclusion of d-type orbitals in the SE-MD method is crucial for obtaining accurate vibrational quantities for Si6O 9(OSiMe3)6, with the PM6 and MNDO/D methods both giving acceptable values. 2009 Verlag der Zeitschrift für Naturforschung, Tübingen.

KW - Gas electron diffraction

KW - Molecular dynamics

KW - Silsesquioxane

M3 - Article

SN - 0932-0776

VL - 64

SP - 1269

EP - 1275

JO - Zeitschrift fur Naturforschung. Section B: A Journal of Chemical Sciences

JF - Zeitschrift fur Naturforschung. Section B: A Journal of Chemical Sciences

IS - 11-12

ER -