"In silico" mechanistic studies as predictive tools in microwave-assisted organic synthesis

被引：14
|
作者：
Rodriguez, A. M. [1 ]
Prieto, P. [1 ]
de la Hoz, A. [1 ]
Diaz-Ortiz, A. [1 ]
机构：
[1] Univ Castilla La Mancha, Dept Organ Chem, E-13071 Ciudad Real, Spain
来源：
ORGANIC & BIOMOLECULAR CHEMISTRY | 2011年 / 9卷 / 07期
关键词：
DIELS-ALDER REACTION; INTRAMOLECULAR CYCLOADDITIONS; QUANTUM CONTRIBUTIONS; SELECTIVITY; CONTINUUM; HETERO; FURANS; ESTER;
D O I：
10.1039/c0ob01037e
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
Computational calculations can be used as a predictive tool in Microwave-Assisted Organic Synthesis (MAOS). A DFT study on Intramolecular Diels-Alder reactions (IMDA) indicated that the activation energy of the reaction and the polarity of the stationary points are two fundamental parameters to determine "a priori" if a reaction can be improved by using microwave irradiation.
引用
收藏
页码：2371 / 2377
页数：7
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