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金催化丙炔胺制联烯反应机理的理论研究

发表时间:2018-01-15  浏览量:517  下载量:23
全部作者: 陈秀梅,孙青,吕鑫
作者单位: 厦门大学化学化工学院
摘 要: 运用密度泛函理论(density functional theory,DFT)在B3LYP/6-31+G(d)&SDD计算水平上对AuCl3催化丙炔胺制联烯的反应机理进行研究。考察两种具有不同胺基的丙炔胺底物,发现此过程需经过底物活化/[1,5]氢迁移/b-消去/底物交换一系列基元步骤,其中b-消去是决速步,且整个过程为放热反应。研究从理论上揭示了AuCl3确实可以催化丙炔胺制联烯。
关 键 词: 物理化学;AuCl3;密度泛函理论;联烯
Title: Theoretical investigation on the mechanism of gold-catalyzed synthesis of allene from propargylamine
Author: CHEN Xiumei, SUN Qing, LÜ Xin
Organization: College of Chemistry and Chemical Engineering, Xiamen University
Abstract: The mechanism of AuCl3-catalyzed synthesis of allene from propargylamine is investigated by means of density functional theory (DFT) calculations at the B3LYP/6-31+G(d)&SDD level of theory. Two kinds of propargylamine with different amino groups have been concerned. The computations disclose that the whole process occurs in the following steps: substrate activation upon ligating to AuCl3, [1,5]hydrogen migration with formation of a zwitterionic intermediat, β-elimination of imine and transmetallation from the as-formed AuCl3-allene complex to propargylamine. The rate-determining step is β-elimination. The whole process is exothermic. This work theoretically shows that Lewis acid AuCl3 is capable of catalyzing the transformation of propargylamine into allene.
Key words: physical chemistry; AuCl3; density functional theory; allene
发表期数: 2018年1月第1期
引用格式: 陈秀梅,孙青,吕鑫. 金催化丙炔胺制联烯反应机理的理论研究[J]. 中国科技论文在线精品论文,2018,11(1):58-61.
 
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