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Results: 38

Carles Fuertes-Espinosa, Cristina García-Simón, Míriam Pujals, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Judit Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Supramolecular Fullerene Sponges as Catalytic Masks for Regioselective Functionalization of C60
Chem, 2020, 6, 169-186
DOI: 10.1016/j.chempr.2019.10.010
Keywords: Confined space, Fullerenes, Nanocages, Spectroscopy, Supramolecular chemistry

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, [], ASAP-
DOI: 10.1021/jacs.9b12081
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Erik Andris, Rafael Navratil, Juraj Jasik, Martin Srnec, Monica Rodriguez, Miquel Costas, Jana Roithová
M-O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
Angew. Chem. Int. Ed., 2019, 0, 9619-9624
DOI: 10.1002/anie.201904546
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spectroscopy

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., 2019, [], ASAP-
DOI: 10.1002/chem.201904756
Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry

Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, EricJ. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas
Octahedral iron(iv )–tosylimido complexes exhibiting single electron-oxidation reactivity
Chem. Sci., 2019, 10, 9513-9529
DOI: 10.1039/C9SC02526J
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Denis Jacquemin, Lluís Blancafort, Young Min Rhee
Computational Photochemistry
ChemPhotoChem, 2019, 3, 664-665
DOI: 10.1002/cptc.201900204
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Abril C. Castro, Heike Fliegl, Michele Cascella, Trygve Helgaker, Michal Repisky, Stanislav Komorovsky, María Angeles Medrano, Adoracion Gomez Quiroga, Marcel Swart
Four-Component Relativistic 31P NMR Calculations for trans Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations
Dalton Trans., 2019, 48, 8076-8083
DOI: 10.1039/c9dt00570f
Keywords: Chemical bonding, Computational chemistry, Spectroscopy

Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne
Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation
Inorg. Chem., 2019, 58, 14924−14930
DOI: 10.1021/acs.inorgchem.9b02737
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch
Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2 O2
Inorg. Chem., 2019, 58, 7584-7592
DOI: 10.1021/acs.inorgchem.9b00901
Keywords: Catalysis, Density Functional Theory, Oxidation, Reaction mechanisms, Spectroscopy

Valeria Dantignana, Joan Serrano-Plana, Apparao Draksharapu, Carla Magallón, Saikat Banerjee, Ruixi Fan, Ilaria Gamba, Yisong Guo, Lawrence Que, Miquel Costas, Anna Company
Spectroscopic and reactivity comparisons between nonheme oxoiron(IV) and oxoiron(V) species bearing the same ancillary ligand
J. Am. Chem. Soc., 2019, 141, 15078-15091
DOI: 10.1021/jacs.9b05758
Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy

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