类硅烯H2SiLiF 和 CH3XHn-1 (X=F, Cl, Br, O, N; n=1, 1, 1, 2, 3)取代和插入反应的理论研究Theoretical Study on the Substitution and Insertion Reactions of Silylenoid H2SiLiF and CH3XHn-1 (X=F, Cl, Br, O, N; n=1, 1, 1, 2, 3)

 类硅烯H2SiLiF 和 CH3XHn-1 (X=F, Cl, Br, O, N; n=1, 1, 1, 2, 3)取代和插入反应的理论研究 [EB/OL]

北京：中国科技论文在线

研究了类硅烯H2SiLiF 和 CH3XHn-1 (X=F, Cl, Br, O, N; n=1, 1, 1, 2, 3) 取代反应和插入反应

类硅烯H2SiLiF 和 CH3XHn-1 (X=F, Cl, Br, O, N; n=1, 1, 1, 2, 3)的的反应得到产物中以取代反应的产物为主

类硅烯H2SiLiF插入C-X的反应最终可得到H2SiCH3X和LiF

） Abstract： The substitution and insertion reactions of silylenoid H2SiLiF and CH3XHn-1 (X=F, Cl, Br, O, N; n=1, 1, 1, 2, 3) have been studied by using density functional theory at the B3LYP/6-311+G (d, p) level

There are two paths for the substitution reactions, and the activation barriers decrease in the order ofCH3NH2 > CH3OH > CH3F > CH3Cl > CH3Br in both paths

H2SiFCH3 and LiX are final products of substitution reactions

Calculations about solvent effects on the substitution reactions show that the reaction barriers increase with the the solvent polarity

H2SiCH3X and LiF are the final insertion products of the insertion reactions of silylenoid H2SiLiF into the C-X, and the barriers increase in the order of C-Br < C-F < C-Cl < C-O < C-N

Comparisons between the substitution and insertion reactions indicate substitution reactions prevail over the corresponding insertion reactions

Keywords： Silylenoid; Insertion reactions; Substitution reactions; DFT 下载PDF阅读器 PDF全文下载： 初稿 （ 151 ） 作者简介： 通信联系人： 【收录情况】 中国科技论文在线： 戚玉华

取代反应比相应的插入反应的势垒低

两条路径的反应势垒以CH3NH2 > CH3OH > CH3F > CH3Cl > CH3Br 顺序变化

两条路径得到相同的最终产物H2SiFCH3 和 LiX