MP2 study on the selectivity of gold catalysis with alkene and furan activation

作者：Feng, Yan; Kim, Chan Kyung^*

来源：Computational and Theoretical Chemistry, 2016, 1090: 245-252.

DOI：10.1016/j.comptc.2016.06.029

• Gold(III)-catalysis
• Direct auration mechanism
• Furan activation
• AuCl3-assisted hydrogen transfer

Mechanisms of hydroarylation of alpha,beta-unsaturated alkenes by furan with AuCl3 catalyst have been investigated with MP2 methods. The results shed light on the mechanisms previously suggested by experiments. Calculations show that the direct auration of the conjugated furan system by AuCl3 is preferred among three possible pathways. During the reaction, hydrogen bonds play important roles in stabilizing the intermediates. Compared with the reaction path without catalyst, the role of the catalyst AuCl3 is to assist the hydrogen transfer in keto-enol tautomerism to form the final product and largely lower the energy barriers in the preferred reaction path.

• 出版日期2016-8-15
• 单位江苏第二师范学院