Munshi Alaa M, Shi Mingwen, Thomas Sajesh P, Saunders Martin, Spackman Mark A, Iyer K Swaminathan, Smith Nicole M
School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, Australia.
Centre for Microscopy, Characterisation & Analysis, The University of Western Australia, Australia.
Dalton Trans. 2017 Apr 19;46(16):5133-5137. doi: 10.1039/c7dt00058h.
The utility of novel FeO@Au nanoparticles as magnetically separable and recyclable heterogeneous catalysts for the A-coupling reaction of aldehydes, amines and terminal alkynes to yield the corresponding propargylamines is demonstrated. Herein we present a comprehensive analysis of the experimentally observed trends in the conversions with computational analysis using LUMO density on molecular isosurfaces and the electrostatic potential (ESP) effects estimated using DFT calculations.
新型FeO@Au纳米粒子作为磁分离和可循环利用的多相催化剂用于醛、胺和末端炔烃的A-偶联反应以生成相应的炔丙胺的效用得到了证明。在此，我们通过使用分子等值面上的最低未占分子轨道（LUMO）密度进行计算分析以及使用密度泛函理论（DFT）计算估计的静电势（ESP）效应，对实验观察到的转化率趋势进行了全面分析。
