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

Rositha Kuniyil, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

2 Citations (Scopus)

Abstract

© 2017, Springer-Verlag Berlin Heidelberg. 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.
Original languageEnglish
Article number65
JournalTheoretical Chemistry Accounts
Volume136
Issue number5
DOIs
Publication statusPublished - 1 May 2017

Keywords

  • Brook rearrangement
  • CO activation 2
  • Counterions
  • DFT

Fingerprint Dive into the research topics of 'Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes'. Together they form a unique fingerprint.

Cite this