Theoretical investigation on the Pt(II)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether

被引：8

作者：

Liu, Tao ^{[1
,2
]}

Han, Lingli ^{[2
]}

Liu, Yuxia ^{[1
]}

Zhang, Dongju ^{[1
]}

Li, Wen-Zuo ^{[3
]}

机构：

[1] Shandong Univ, Sch Chem & Chem Engn, Jinan 250010, Shandong, Peoples R China

[2] Jining Univ, Dept Chem & Chem Engn, Qufu 273155, Shandong, Peoples R China

[3] Yantai Univ, Sch Chem & Chem Engn, Lab Theoret & Computat Chem, Yantai 264005, Shandong, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 992卷

基金：

中国博士后科学基金;

关键词：

Propargyl ether derivatives; n-Butyl vinyl ether; Cycloaddition; Pt(II)-catalyst; DFT; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; DENSITY; ENERGIES; MODEL; AU; COMPLEXES; ETHYLENE; ESTERS;

D O I：

10.1016/j.comptc.2012.05.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By carrying out density functional theory (DFT) calculations, we have performed a detailed mechanism study on the Pt(II)-catalyzed [3+2] cycloaddition reactions of two propargyl ether derivatives, 2-(3-methoxyprop-1-ynyl) aniline derivative (1A) and phenol derivative (2A), with n-butyl vinyl ether. The calculated results show that the two reactions proceed according to similar elementary step mechanism. For both the two reactions, the elimination of the methoxy group is the rate-determining step. The present results provide a theoretical validation for the mechanism proposed by Iwasawa et al. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：97 / 102

页数：6

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