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Results: 14

Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
ChemPhysChem, 2018, 19, 1315
DOI: 10.1002/cphc.201701363
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald
Indirect evidence for a Ni^III–oxyl oxidant in the reaction of a Ni^{II complex with peracid}
Dalton Trans., 2018, 246-250, 47
DOI: 10.1039/C7DT03316H
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis

Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch
Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-bonding Groups
J. Am. Chem. Soc., 2018, 140, 16625-16634
DOI: 10.1021/jacs.8b08748
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Spectroscopy, Homogeneous catalysis

Kallol Ray, Marcel Swart, Wonwoo Nam, Jason England, Eckhard Bill, Erik R. Farquhar, Mi Yoo, Kumaran Elumalai, Yong-Min Lee, Xenia Engelmann, Inés Monte Pérez
A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand
Angew. Chem. Int. Ed., 2017, 56, 14384–14388
DOI: 10.1002/anie.201707872
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis