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Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes

  • Rositha Kuniyil
  • Feliu MaserasEmail author
Regular Article
  • 345 Downloads
Part of the following topical collections:
  1. 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016)

Abstract

The reaction of carbon dioxide with α-siloxy silanes assisted by cesium fluoride is studied by means of DFT calculations with the B97D functional. Different mechanistic models are examined, including explicit introduction of cationic counterions and solvent molecules. The reaction is confirmed to proceed through carbanionic intermediates generated by Brook rearrangement, a carbon-to-oxygen transfer of a silyl group. The cesium cation is shown to play a critical role in stabilizing the key transition state.

Keywords

CO2 activation DFT Brook rearrangement Counterions 

Notes

Acknowledgements

Financial support from the CERCA Programme/Generalitat de Catalunya and MINECO (Project CTQ2014-57661-R and Severo Ochoa Excellence Accreditation 2014–2018 (SEV-2013-0319)) is gratefully acknowledged.

Supplementary material

214_2017_2097_MOESM1_ESM.pdf (164 kb)
Supplementary material 1 (PDF 165 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  1. 1.Institute of Chemical Research of Catalonia (ICIQ)The Barcelona Institute of Science and TechnologyTarragonaSpain
  2. 2.Departament de QuímicaUniversitat Autònoma de BarcelonaBellaterraSpain

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