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Results: 71

Margarida Borrell, Erik Andris, Rafael Navrátil, Jana Roithová, Miquel Costas
Characterized cis-FeV(O)(OH) intermediate mimics enzymatic oxidations in the gas phase
Nat. Commun., 2019, 10, 901
DOI: 10.1038/s41467-019-08668-2
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy

Christopher Grieco, Forrest R. Kohl, Yuyuan Zhang, Sangeetha Natarajan, Lluís Blancafort, Bern Kohler
Intermolecular Hydrogen Bonding Modulates O-H Photodissociation in Molecular Aggregates of a Catechol Derivative
Photochem Photobiol, 2019, 95, 163-175
DOI: 10.1111/php.13035
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Lorena Capdevila, Erik Andris, Anamarija Briš, Màrius Tarrés, Steven Roldán-Gómez, Jana Roithová, Xavi Ribas
Silver(I)-Catalyzed C-X, C-C, C-N, and C-O Cross-Couplings Using Aminoquinoline Directing Group via Elusive Aryl-Ag(III) Species
ACS Catal., 2018, 8, 10430-10436
DOI: 10.1021/acscatal.8b03257
Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Spectroscopy

Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová
Detection of Indistinct Fe−N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy
Chem. Eur. J., 2018, 24, 5078-5081
DOI: 10.1002/chem.201705307
Keywords: Density Functional Theory, High-valent metal complexes, Spectroscopy, Reaction mechanisms

Joan Serrano-Plana, Ferran Acuña-Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin-Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas, Anna Company
Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds
Chem. Eur. J., 2018, 24, 5331-5340
DOI: 10.1002/chem.201704851
Keywords: Oxidation, Reaction mechanisms, Spectroscopy, Density Functional Theory, Computational chemistry

Jamie Conyard, Ismael A. Heisler, Yohan Chan, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort
A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple
Chem. Sci., 2018, 9, 1803-1812
DOI: 10.1039/c7sc04091a
Keywords: Computational chemistry, Confined space, Excited states, Photochemistry, Spectroscopy

Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol
Understanding light-driven H₂ evolution through the electronic tuning of aminopyridine cobalt complexes
Chem. Sci., 2018, 9, 2609-2619
DOI: 10.1039/c7sc04328g
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable Catalysis

Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the S_N 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851E
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

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

Ruixi Fan, Joan Serrano-Plana, Williamson N. Oloo, Apparao Draksharapu, Estefanía Delgado-Pinar, Anna Company, Vlad Martin-Diaconescu, Margarida Borrell, Julio Lloret-Fillol, Enrique García-España, Yisong Guo, Emile L. Bominaar, Lawrence Que Jr., Miquel Costas, Eckard Münck
Spectroscopic and DFT Characterization of a Highly Reactive Nonheme Fe^V–Oxo Intermediate
J. Am. Chem. Soc., 2018, 140, 3916–3928
DOI: 10.1021/jacs.7b11400
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy