Publications

More filters

Results: 12

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, 58, 9619-9624
DOI: 10.1002/anie.201904546
OpenAccess: –
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spectroscopy

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy, Homogeneous catalysis

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
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy

Thibault Terencio, Erik Andris, Ilaria Gamba, Martin Srnec, Miquel Costas, Jana Roithová
Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity
J. Am. Soc. Mass Spectrom., 2019, 30, 1923-1933
DOI: 10.1007/s13361-019-02251-1
OpenAccess: Link
Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579
DOI: 10.1021/acs.jctc.9b00139
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li
Nonlinear optical response of endohedral all-metal electride cages 2e^– Mg²⁺ (M@E₁₂ )^2- Ca²⁺ (M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)
J. Mater. Chem. C, 2019, 7, 645-653
DOI: 10.1039/c8tc05647a
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Christopher Grieco, Alex T. Hanes, Lluís Blancafort, Bern Kohler
Effects of Intra- and Intermolecular Hydrogen Bonding on O–H Bond Photodissociation Pathways of a Catechol Derivative
J. Phys. Chem. A, 2019, 123, 5356-5366
DOI: 10.1021/acs.jpca.9b04573
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy