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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

Overview

5 Scopus Citations

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Author(s)

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

Detail(s)

Original language	English
Pages (from-to)	407-411
Journal / Publication	Theoretical Chemistry Accounts
Volume	119
Issue number	4
Publication status	Published - Mar 2008

Link(s)

DOI	DOI https://doi.org/10.1007/s00214-007-0386-3 Final Published version
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Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-39749089902&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(86d3a78b-f4d0-422d-8668-003faba95142).html

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 S_N2

Research Area(s)

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

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Publication fingerprints text

Immersion Chemical Compounds

Nylidrin Chemical Compounds

Cyclazocine Chemical Compounds

Atoms Chemical Compounds

substitutes Physics & Astronomy

nucleophiles Physics & Astronomy

silicon Physics & Astronomy

counters Physics & Astronomy

inversions Physics & Astronomy

shift Physics & Astronomy

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Citation Format(s)

[ RIS ] [ BibTeX ]

Counter-ion effect in the nucleophilic substitution reactions at silicon : A G2M(+) level theoretical investigation. / Ren, Yi; Wang, Xin; Chu, San-Yan et al.

In: Theoretical Chemistry Accounts, Vol. 119, No. 4, 03.2008, p. 407-411.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

Ren, Y, Wang, X, Chu, S-Y & Wong, N-B 2008, 'Counter-ion effect in the nucleophilic substitution reactions at silicon: A G2M(+) level theoretical investigation', Theoretical Chemistry Accounts, vol. 119, no. 4, pp. 407-411. https://doi.org/10.1007/s00214-007-0386-3

Ren, Y., Wang, X., Chu, S-Y., & Wong, N-B. (2008). Counter-ion effect in the nucleophilic substitution reactions at silicon: A G2M(+) level theoretical investigation. Theoretical Chemistry Accounts, 119(4), 407-411. https://doi.org/10.1007/s00214-007-0386-3

Ren Y, Wang X, Chu S-Y, Wong N-B. Counter-ion effect in the nucleophilic substitution reactions at silicon: A G2M(+) level theoretical investigation. Theoretical Chemistry Accounts. 2008 Mar;119(4):407-411. doi: 10.1007/s00214-007-0386-3

Ren, Yi ; Wang, Xin ; Chu, San-Yan et al. / Counter-ion effect in the nucleophilic substitution reactions at silicon : A G2M(+) level theoretical investigation. In: Theoretical Chemistry Accounts. 2008 ; Vol. 119, No. 4. pp. 407-411.