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2019

Octahedral iron(iv)–tosylimido complexes exhibiting single electron-oxidation reactivity

Authors: Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, Eric J. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas

Chemical Science, 2019, 10, 41, 9513-9529

DOI: 10.1039/c9sc02526j

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

2018

The Quest for Selectivity in Hydrogen Atom Transfer Based Aliphatic C–H Bond Oxygenation

Authors: Michela Milan, Michela Salamone, Miquel Costas, Massimo Bietti

Accounts of Chemical Research, 2018, 51, 9, 1984-1995

DOI: 10.1021/acs.accounts.8b00231

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

Authors: Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo

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

Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study

Authors: Albert Artigas, Anna Pla‐Quintana, Agustí Lledó, Anna Roglans, Miquel Solà

Chemistry – A European Journal, 2018, 24, 42, 10561-10561

DOI: 10.1002/chem.201803107

Keywords: Catalysis, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Greening Oxidation Catalysis: Iron Catalyzed Alkene syn-Dihydroxylation with Aqueous Hydrogen Peroxide in Green Solvents

Authors: Margarida Borrell, Miquel Costas

ACS Sustainable Chemistry & Engineering, 2018, 6, 7, 8410-8416

DOI: 10.1021/acssuschemeng.8b00542

Keywords: Catalysis, Oxidation, Reaction mechanisms, Sustainable catalysis

Mechanistic Study of Suzuki–Miyaura Cross‐Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Authors: Guangchen Li, Peng Lei, Michal Szostak, Eric Casals‐Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan

ChemCatChem, 2018, 10, 14, 3096-3106

DOI: 10.1002/cctc.201800511

Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Authors: Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt

ChemPhysChem, 2018, 19, 11, 1315-1330

DOI: 10.1002/cphc.201701363

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization

Authors: Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis

ACS Catalysis, 2018, 8, 5, 4313-4322

DOI: 10.1021/acscatal.7b03935

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable catalysis

Aliphatic C–H Bond Oxidation with Hydrogen Peroxide Catalyzed by Manganese Complexes: Directing Selectivity through Torsional Effects

Authors: Michela Milan, Massimo Bietti, Miquel Costas

Organic Letters, 2018, 20, 9, 2720-2723

DOI: 10.1021/acs.orglett.8b00929

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization

Authors: Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater

Catalysts, 2018, 8, 6, 224

DOI: 10.3390/catal8060224

Keywords: Catalysis, Chemical bonding, Density Functional Theory, Organometallics, Reaction mechanisms

Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes

Authors: Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater

Organometallics, 2018, 37, 9, 1456-1461

DOI: 10.1021/acs.organomet.8b00102

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Complex II of the Electron‐Transport Chain for the Conversion of FADH2 into FAD

Authors: Daniel F. A. R. Dourado, Marcel Swart, Alexandra T. P. Carvalho

Chemistry – A European Journal, 2018, 24, 20, 5246-5252

DOI: 10.1002/chem.201704622

Keywords: Computational chemistry, Electron and energy transfer, Metalloproteins, Molecular Dynamics simulations, Reaction mechanisms

Acid‐Triggered O−O Bond Heterolysis of a Nonheme FeIII(OOH) Species for the Stereospecific Hydroxylation of Strong C−H Bonds

Authors: 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

Chemistry – A European Journal, 2018, 24, 20, 5331-5340

DOI: 10.1002/chem.201704851

Keywords: Computational chemistry, Density Functional Theory, Oxidation, Reaction mechanisms, Spectroscopy

Detection of Indistinct Fe−N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová

Chemistry – A European Journal, 2018, 24, 20, 5078-5081

DOI: 10.1002/chem.201705307

Keywords: Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Iron‐Catalyzed Chemoselective Reduction of α,β‐Unsaturated Ketones

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Chemistry – A European Journal, 2018, 24, 22, 5770-5774

DOI: 10.1002/chem.201800995

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms

Spectroscopic and DFT Characterization of a Highly Reactive Nonheme FeV–Oxo Intermediate

Authors: 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, Miquel Costas, Eckard Münck

Journal of the American Chemical Society, 2018, 140, 11, 3916-3928

DOI: 10.1021/jacs.7b11400

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

Rationalizing the Regioselectivity of the Diels–Alder Biscycloaddition of Fullerenes

Authors: Yago García-Rodeja, Miquel Solà, Israel Fernández

The Journal of Organic Chemistry, 2018, 83, 6, 3285-3292

DOI: 10.1021/acs.joc.8b00218

Keywords: Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups

Authors: Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2018, 140, 48, 16625-16634

DOI: 10.1021/jacs.8b08748

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

The activity of indenylidene derivatives in olefin metathesis catalysts

Authors: Maria Voccia, Steven P Nolan, Luigi Cavallo, Albert Poater

Beilstein Journal of Organic Chemistry, 2018, 14, 2956-2963

DOI: 10.3762/bjoc.14.275

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Single‐Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3

Authors: Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean‐Marie Basset

Angewandte Chemie International Edition, 2018, 57, 48, 15812-15816

DOI: 10.1002/anie.201810409

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

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