Magnetically recoverable Fe3O4@Au-coated nanoscale catalysts for the A3-coupling reaction.

Alaa M MunshiMingwen ShiSajesh P ThomasMartin SaundersMark A Spackman Killugudi Swaminathan IyerNicole M Smith

Published in: Dalton transactions (Cambridge, England : 2003) (2018)

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.

Keyphrases

density functional theory
highly efficient
sensitive detection
electron transfer
molecular dynamics simulations
room temperature
reduced graphene oxide
transition metal
molecular dynamics
molecular docking
atomic force microscopy
gold nanoparticles
quantum dots
human health
high resolution