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

Abstract

This is a repository copy of 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) ReuseUnless indicated otherwise, fulltext items are protected by copyright with all rights reserved. The copyright exception in section 29 of the Copyright, Designs and Patents Act 1988 allows the making of a single copy solely for the purpose of non-commercial research or private study within the limits of fair dealing. The publisher or other rights-holder may allow further reproduction and re-use of this version -refer to the White Rose Research Online record for this item. Where records identify the publisher as the copyright holder, users can verify any specific terms of use on the publisher's website. TakedownIf you consider content in White Rose Research Online to be in breach of UK law, please notify us by emailing eprints@whiterose.ac.uk including the URL of the record and the reason for the withdrawal request. (Table S1); least-squares correlation matrices (Tables S2 and S3); calculated coordinates and energies (Tables S4-S7); descriptions of the models used for the refinements, refined (r h1 ) and calculated (r e ) parameters values and their SARACEN restraints used in the three-conformer least-squares refinements of 1 and 2 (Tables S8 and S9), amplitudes of vibration and curvilinear distance corrections (Tables S10 and S11);final GED coordinates (Tables S12 and S13); plots of the amount of conformer against R G /R G (min.) ( Figure S1); plots of molecular-scattering intensity curves ( Figure S2).3

Molecular Structure of 1,2-Bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the Gas, Liquid, and Solid Phases: Unusual Conformational Changes between Phases

“…8 Recent work has also focused on the electronic effect of the substituents. Studies of 1,1,1,2-tetrabromo-2,2-dimethyldisilane 9 and the series of substituted disilane systems [X 3 SiSiMe 3 (X = H, F, Cl, Br)], 10 also in the gas phase, revealed structural trends that can be attributed to the electronic effects of the substituents.…”

“…We recently reported the GED-determined structures of 1,1,2,2-tetrakis(trimethylsilyl)disilane and 1,1,2,2-tetrakis-(trimethylsilyl)dimethyldisilane, both of which displayed conformational flexibility in the gas phase. 8 Recent work has also focused on the electronic effect of the substituents. Studies of 1,1,1,2-tetrabromo-2,2-dimethyldisilane 9 and the series of substituted disilane systems [X 3 SiSiMe 3 (X = H, F, Cl, Br)], 10 also in the gas phase, revealed structural trends that can be attributed to the electronic effects of the substituents.…”

“…We recently reported the GED-determined structures of 1,1,2,2-tetrakis(trimethylsilyl)disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane, both of which displayed conformational flexibility in the gas phase . Recent work has also focused on the electronic effect of the substituents.…”

Conformational and Bonding Properties of 3,3-Dimethyl- and 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane: A Case Study Employing the Monte Carlo Method in Gas Electron Diffraction

“…In routine GED studies this problem is usually not discussed. Instead, it is assumed that the total error can be represented as a range of parameter values, which is calculated as standard deviation, sometimes multiplied by a factor from 1 to 3. − Additionally, a so-called scale error is included in the case of bond lengths and mean square amplitudes of interatomic vibrations. Most often it is calculated to be 0.1–0.2% of the parameter value. , The disadvantage of this simple approach is that it does not account for other sources of errors like constraints or restraints, uncertainty in models, or background lines.…”

Gas-phase electron diffraction from laser-aligned molecules

“…Gas electron diffraction (GED) has been a successful tool to determine the structure of isolated molecules [1] and continues to be applied widely [2][3][4][5][6][7]. The structures are generally determined by combining data from GED with other experimental methods and with theoretical models to achieve a refined structure [8][9][10][11][12].…”