Silyl anions or silylenoids? A DFT study of silyllithium compounds with pi-donating substituents

Flock M; Marschner C

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Silyl anions or silylenoids? A DFT study of silyllithium compounds with pi-donating substituents

机译：硅烷基阴离子或硅基类化合物？ D-供体取代基的甲硅烷基锂化合物的DFT研究

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Geometry optimizations at the B3LYP/6-31+G(d) level for a set of X(SiH3)MeSiLi molecules (X=F, OH, NH2, Cl, SH, and PH2) show that the tetrahedral structure prevails in polar solutions; however, it readily isomerizes into a silylenoid with energy barriers of less than 15 kJmol(-1). Inverted structures, which predominate in the gas phase, could not be located in solution. Configuration inversion is unfavorable, with energy barriers between 80 and 220 kJ mol(-1). The alpha elimination into a silylene moiety and the corresponding LiX is only likely to occur in solution, particularly for X=Cl and SH.

机译：一组X（SiH3）MeSiLi分子（X = F，OH，NH2，Cl，SH和PH2）在B3LYP / 6-31 + G（d）层的几何优化表明四面体结构在极性溶液中占优势;但是，它很容易异构化为能量垒小于15 kJmol（-1）的水硅酮。在气相中占主导地位的倒置结构无法定位在溶液中。配置反转不利，能垒在80和220 kJ mol（-1）之间。 α消除成亚甲硅烷基部分和相应的LiX仅可能在溶液中发生，特别是对于X = Cl和SH。

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《Chemistry: A European journal》 |2005年第16期|共8页
作者
Flock M; Marschner C;
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正文语种 eng
中图分类化学;
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anions; density functional calculations; silicon; solvent effects; substituent effects; DENSITY-FUNCTIONAL THEORY; NMR CHEMICAL-SHIFTS; INVERSION BARRIERS; CRYSTAL-STRUCTURES; SILICON; SILANE;

机译：阴离子;密度泛函计算;硅;溶剂效应;取代基效应;密度泛函理论;NMR化学位移;反演障碍;晶体结构;硅;硅烷;

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机译：硅烷基阴离子或硅基类化合物？ D-供体取代基的甲硅烷基锂化合物的DFT研究
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Silyl anions or silylenoids? A DFT study of silyllithium compounds with pi-donating substituents

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