Pan W.,Yuxi Tobacco Seed Co. |
Ma W.,Yuxi Tobacco Seed Co. |
Yang X.,Yuxi Tobacco Seed Co. |
Zheng J.,Yuxi Tobacco Seed Co. |
And 6 more authors.
Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities | Year: 2015
The mechanism was investigated for enantioselective hydrosilylation of C=N with HSiCl3 catalyzed by a novel asymmetric-axle-supported chiral ligand with Hartree-Fock (HF) and density functional theory (DFT) at the 6-31G(d) basis sets, respectively. Molecules of catalyst, ketoimine and HSiCl3 were included in activation energy computations. The energy barriers can well explain the enantioselective reaction e.e. values recorded in experiments. Also, a simplified transition state (TS) model was adopted in TS calculations, the barrier sequence recorded by the model had a good agreement with the results via using whole substances [catalyst 3 or epi-3, SiHCl3 and (-)-N-(1-phenylethylidene) aniline] in TS calculations, including the e.e. values. ©, 2015, Higher Education Press. All right reserved.