Wann, Derek A. orcid.org/0000-0002-5495-274X, Young, Stuart, Bätz, Karin et al. (4 more authors) (2014) Structures of tetrasilylmethane derivatives C(SiXMe2)4 (X = H, F, Cl, Br) in the gas phase and their dynamic structures in solution. Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences. pp. 1321-1332. ISSN 0865-7117
Abstract
The structures of the molecules C(SiXMe2)4 (X = H, F, Cl, Br) have been determined by gas electron diffraction (GED). Ab initio calculations revealed nine potential minima for each species, with significant ranges of energies. For the H, F, Cl, and Br derivatives nine, seven, two, and two conformers were modelled, respectively, as they were quantum-chemically predicted to be present in measurable quantities. Variable-temperature 1H and 29Si solution-phase NMR studies and, where applicable, 13C NMR, 1H/29Si NMR shift-correlation, and 1H NMR saturation-transfer experiments are reported for C(SiXMe2)4 (X = H, Cl, Br, and also I). At low temperature in solution two conformers (one C1-symmetric and one C2-symmetric) are observed for each of C(SiXMe2)4 (X = Cl, Br, I), in agreement with the isolated molecule ab initiocalculations carried out as part of this work for X = Cl, Br. C(SiHMe2)4 is present as a single C1-symmetric conformer in solution at the temperatures at which the NMR experiments were performed.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | M1 - Copyright (C) 2015 American Chemical Society (ACS). All Rights Reserved. This is an author-produced version of a paper accepted for publication. Uploaded with permission of the publisher/copyright holder. Further copying may not be permitted; contact the publisher for details |
Keywords: | structure tetrasilylmethane deriv GED multinuclear NMR |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Funding Information: | Funder Grant number EPSRC EP/I004122/2 |
Depositing User: | Pure (York) |
Date Deposited: | 22 Feb 2016 11:29 |
Last Modified: | 16 Oct 2024 12:30 |
Published Version: | https://doi.org/10.5560/ZNB.2014-4147 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.5560/ZNB.2014-4147 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:93802 |