The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction.
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DOI: 10.1021/acs.orglett.0c00367
Abstract: DFT calculations and microkinetic simulations are applied to the reproduction of previously reported experimental results on the evolution of product concentration versus time in the condensation reaction of n-butylamine and benzaldehyde. The mechanism is complicated… read more here.
Keywords: experimental kinetic; calculations raw; reaction; reproducing calculations ... See more keywords