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Results: 4

Lorenzo D’Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios
Chem. Commun. , 2020, 56, 12146-12149
DOI: 10.1039/d0cc04995f
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition
Chem. Eur. J., 2020, 26, 15538-15548
DOI: 10.1002/chem.202003831
Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms

Saikat Banerjee, Apparao Draksharapu, Patrick Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que
Sc3+-promoted O–O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core
J. Am. Chem. Soc., 2020, 142, 4285-4297
DOI: 10.1021/jacs.9b12081
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Homogeneous catalysis

Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states