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Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1,1,2,2-tetrakis(trimethylsilyl) disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane

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JournalDalton Transactions
DatePublished - 14 Jul 2014
Issue number26
Volume43
Number of pages8
Pages (from-to)10175-10182
Original languageEnglish

Abstract

The gas-phase structures of the disilanes 1,1,2,2-tetrakis(trimethylsilyl) disilane [(Me3Si)2HSiSiH(SiMe3)2] (1) and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane [(Me 3Si)2MeSiSiMe(SiMe3)2] (2) have been determined by density functional theoretical calculations and by gas electron diffraction (GED) employing the SARACEN method. For each of 1 and 2 DFT calculations revealed four C2-symmetric conformers occupying minima on the respective potential-energy surfaces; three conformers were estimated to be present in sufficient quantities to be taken into account when fitting the GED data. For (Me3Si)2RSiSiR(SiMe3)2 [R = H (1), CH3 (2)] the lowest energy conformers were found by GED to have RSiSiR dihedral angles of 87.7(17)° for 1 and -47.0(6)° for 2. For each of 1 and 2 the presence of bulky and flexible trimethylsilyl groups dictates many aspects of the geometric structures in the gas phase, with the molecules often adopting structures that reduce steric strain.

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© Royal Society of Chemistry 2014. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details. Date of Acceptance: 19/05/2014

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