Publications

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Results: 146

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

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.8b00218
Keywords: 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.8b00929
Keywords: 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.8b02080
Keywords: 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.8b00102
Keywords: 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/C7CP07281C
Keywords: 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/C8CP06031B
Keywords: 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.2018.06.005
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Barbara Ticconi, Arianna Colcerasa, Stefano Di Stefano, Osvaldo Lanzalunga, Andrea Lapi, Marco Mazzonna, Giorgio Olivo
Oxidative functionalization of aliphatic and aromatic amino acid derivatives with H₂ O₂ catalyzed by a nonheme imine based iron complex
RSC Adv., 2018, 8, 19144-19151
DOI: 10.1039/C8RA02879F
Keywords: Catalysis, Electron and energy transfer, High-valent metal complexes, Oxidation, Reaction mechanisms