Counter-ion effect in the nucleophilic substitution reactions at silicon : A G2M(+) level theoretical investigation

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Yi Ren
  • Xin Wang
  • San-Yan Chu
  • Ning-Bew Wong

Detail(s)

Original languageEnglish
Pages (from-to)407-411
Journal / PublicationTheoretical Chemistry Accounts
Volume119
Issue number4
Publication statusPublished - Mar 2008

Abstract

Three identity nucleophilic substitution reactions at tetracoordinated silicon atom with inversion and retention pathways: Nu + SiH3Cl → Nu + SiH3Cl[Nu = (1)Cl-, (2) LiCl, and (3) (LiCl)2], are investigated using the G2M(+) theory. Our results show that changing the nucleophile can shift the mechanism (favorable pathway), stepwise from a single-well PES for reaction 1, via a double-well PES for reaction 2, to a triple-well PES for reaction 3, indicating the importance of steric and electronic effects on the SN2

Research Area(s)

  • Inversion and retention, Ion pair, Potential energy surface, SN2 reaction, Tetracoordinated silicon

Citation Format(s)