Robert D. J. Froese

TL;DR: In this article, a three-layered integrated molecular orbital and molecular mechanics (ONIOM) approach has been proposed and shown to be successful in reproducing benchmark calculations and experimental results.

TL;DR: There is an optimum size for the NHC ligand that depends upon whether reactivity (turnover frequency and turnover number), selectivity, or both are needed to obtain the desired reaction outcome, and reactivity and selectivity increase together, allowing cross-couplings to be carried out under mild conditions to obtain one product with high selectivity.

TL;DR: The mechanism of diimine−Ni-catalyzed ethylene polymerization reaction has been studied theoretically using the B3LYP density functional method in this paper, and it has been shown that the Ni(II)-catalyzing reaction is expected to produce more linear propagation.

TL;DR: A series of new N-heterocyclic carbene based Pd complexes has been created and evaluated in the Negishi cross-coupling of aryl and heteroaryl chlorides, bromides, and triflates with a variety of secondary alkylzinc reagents.

TL;DR: This report describes a method for the deoxyfluorination of phenols with sulfuryl fluoride (SO2F2) and tetramethylammonium fluoride (NMe4F) via aryl fluorosulfonate (ArOFs) intermediates to afford a broad range of electronically diverse and functional group-rich aryL fluoride products.