The initiation mechanisms for surface hydrosilylation with 1-alkenes (Articolo in rivista)

Type
Label
  • The initiation mechanisms for surface hydrosilylation with 1-alkenes (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c0cp01992e (literal)
Alternative label
  • M.V. Lee, R. Scipioni, M. Boero, P.L. Silvestrelli, K. Ariga (2011)
    The initiation mechanisms for surface hydrosilylation with 1-alkenes
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • M.V. Lee, R. Scipioni, M. Boero, P.L. Silvestrelli, K. Ariga (literal)
Pagina inizio
  • 4862 (literal)
Pagina fine
  • 4867 (literal)
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  • 13 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 6 (literal)
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  • 11 (literal)
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  • 1. Int Ctr Mat Nanoarchitecton MANA, ICYS, Tsukuba, Ibaraki, Japan 2. Max Planck Inst Polymer Res, D-55128 Mainz, Germany 3. CNRS UDS, UMR 7504, Inst Phys & Chim Mat Strasbourg, F-67034 Strasbourg, France 4. Japan Sci & Technol Agcy, CREST, Tokyo 1020075, Japan 5. Japan Res Ctr Integrated Sci, Japan Adv Inst Sci & Technol, Nomi, Ishikawa 9231292, Japan 6. Univ Padua, Dipartimento Fis, I-35131 Padua, Italy (literal)
Titolo
  • The initiation mechanisms for surface hydrosilylation with 1-alkenes (literal)
Abstract
  • Hydrosilylation provides a route to form substituted silanes in solution. A similar reaction has been observed in the formation of covalent organic monolayers on a hydrogen-terminated silicon surface and is called thermal hydrosilylation. In solution, the mechanism requires a catalyst to add the basal silicon and saturating hydrogen to the C=C double bond. On the silicon surface, however, the reaction proceeds efficiently at 200 degrees C, initiated by visible light, and more slowly at room temperature in the dark. Such low activation energy barriers for the reactions on a surface relative to that required for solution hydrosilylation are remarkable, and although many explanations have been suggested, controversy still exists. In this work using a constrained molecular dynamics approach within the density functional theory framework, we show that the free energy activation barrier for abstraction of a hydrogen from silicon by an alkene molecule can be overcome by visible light or thermal excitation. Furthermore, we show that by concerted transfer of a hydrogen from the alpha-carbon to the beta-carbon, a 1-alkene can insert its alpha-carbon into a surface Si-H bond to accomplish hydrosilylation. (literal)
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