Abstract
The utility of novel Fe3O4@Au nanoparticles as magnetically separable and recyclable heterogeneous catalysts for the A(3)-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.