| Institution: | (1) Faculty of Chemistry and State Key Laboratory of Biotherapy, Sichuan University, Chengdu, 610064, People’s Republic of China;(2) Department of Chemistry, National Tsing Hua University, Hsinchu, 30013, Taiwan, Republic of China;(3) Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong, People’s Republic of China |
| Abstract: | Three identity nucleophilic substitution reactions at tetracoordinated silicon atom with inversion and retention pathways:
Nu + SiH3Cl → Nu + SiH3ClNu = (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@Si.
Electronic Supplementary Material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
