title: Magnetically recoverable Fe3O4@Au-coated nanoscale catalysts for the A3-coupling reaction.
abstract: The utility of novel Fe3O4@Au nanoparticles as magnetically separable and recyclable heterogeneous catalysts for the A3-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.
authors.affiliation: School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, Australia. swaminatha.iyer@uwa.edu.au nicole.smith@uwa.edu.au.
authors.forename: Alaa M
authors.initials: AM
authors.lastname: Munshi
authors.affiliation: School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, Australia. swaminatha.iyer@uwa.edu.au nicole.smith@uwa.edu.au.
authors.forename: Mingwen
authors.initials: M
authors.lastname: Shi
authors.affiliation: School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, Australia. swaminatha.iyer@uwa.edu.au nicole.smith@uwa.edu.au.
authors.forename: Sajesh P
authors.initials: SP
authors.lastname: Thomas
authors.affiliation: Centre for Microscopy, Characterisation & Analysis, The University of Western Australia, Australia.
authors.forename: Martin
authors.initials: M
authors.lastname: Saunders
authors.affiliation: School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, Australia. swaminatha.iyer@uwa.edu.au nicole.smith@uwa.edu.au.
authors.forename: Mark A
authors.identifier: http://orcid.org/0000-0003-1521-2041
authors.initials: MA
authors.lastname: Spackman
authors.affiliation: School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, Australia. swaminatha.iyer@uwa.edu.au nicole.smith@uwa.edu.au.
authors.forename: K Swaminathan
authors.identifier: http://orcid.org/0000-0001-9329-4930
authors.initials: KS
authors.lastname: Iyer
authors.affiliation: School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, Australia. swaminatha.iyer@uwa.edu.au nicole.smith@uwa.edu.au.
authors.forename: Nicole M
authors.initials: NM
authors.lastname: Smith