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Results: 5

Abril Castro, Adrian Romero-Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart
COMPUTATIONAL NMR SPECTRA OF o‐BENZYNE AND STABLE GUESTS AND THEIR HEMICARCEPLEXES
Chem. Eur. J., 2020, 26, 2626-2634
DOI: 10.1002/chem.201904756
Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry

Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart
Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Int J Quantum Chem, 2020, 120, e26121
DOI: 10.1002/qua.26121
Keywords: Density Functional Theory, High-valent metal complexes

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, Spectroscopy

Dustin Kass, Teresa Corona, Katrin Warm, Beatrice Braun-Cula, Uwe Kuhlmann, Eckhard Bill, Stefan Mebs, Marcel Swart, Holger Dau, Michael Haumann, Peter Hildebrandt, Kallol Ray
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center
J. Am. Chem. Soc., 2020, 142, 5924-5928
DOI: 10.1021/jacs.9b13756
Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy

Marco Bortoli, Matteo Bruschi, Marcel Swart, Laura Orian
Sequential oxidations of phenylchalcogenides by H2O2: insights in the redox behavior of selenium from a DFT analysis
New J. Chem., 2020, 44, 6724-6731
DOI: 10.1039/C9NJ06449D
Keywords: Catalysis, Computational chemistry, Oxidation

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