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Publications
Results: 217
Erik Andris, Rafael Navrátil, Juraj Jašík, Mayank Puri, Miquel Costas, Lawrence Que, Jana Roithová
Trapping Iron(III)–Oxo Species at the Boundary of the “Oxo Wall”: Insights into the Nature of the Fe(III)–O Bond
J. Am. Chem. Soc., 2018, 140, 14391-14400
DOI: 10.1021/jacs.8b08950Keywords: Chemical bonding, High-valent metal complexes, Metalloproteins, Oxidation, Reaction mechanisms
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.8b08748Keywords: 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 FeV–Oxo Intermediate
J. Am. Chem. Soc., 2018, 140, 3916–3928
DOI: 10.1021/jacs.7b11400Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy
Yago García-Rodeja, Miquel Solà, Israel Fernández
Rationalizing the Regioselectivity of the Diels–Alder Biscycloaddition of Fullerenes
J. Org. Chem., 2018, 83, 3285-3292
DOI: 10.1021/acs.joc.8b00218Keywords: Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms
Michela Milan, Massimo Bietti, Miquel Costas
Aliphatic C–H Bond Oxidation with Hydrogen Peroxide Catalyzed by Manganese Complexes: Directing Selectivity through Torsional Effects
Org. Lett., 2018, 20, 2720-2723
DOI: 10.1021/acs.orglett.8b00929Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis
Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Well-Defined Phosphine-Free Iron-CatalyzedN -Ethylation andN -Methylation of Amines with Ethanol and Methanol
Org. Lett., 2018, 20, 5985-5990
DOI: 10.1021/acs.orglett.8b02080Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms
Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater
Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes
Organometallics, 2018, 37, 1456-1461
DOI: 10.1021/acs.organomet.8b00102Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms
Lluís Blancafort, Quan-Song Li, Annapaola Migani, Xing-Liang Peng, Ze-Sheng Li
Theoretical study of non-Hammett vs Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Phys. Chem. Chem. Phys., 2018, 20, 1181-1188
DOI: 10.1039/C7CP07281CKeywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis
Yago García-Rodeja, Miquel Solà, Israel Fernández
Influence of the charge on the reactivity of azafullerenes
Phys. Chem. Chem. Phys., 2018, 20, 28011-28018
DOI: 10.1039/C8CP06031BKeywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms
Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms