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2019

A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

Authors: Albert Artigas, Jordi Vila, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans

Organic Letters, 2019, 21, 17, 6608-6613

DOI: 10.1021/acs.orglett.9b02032

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

Spectroscopic and Reactivity Comparisons between Nonheme Oxoiron(IV) and Oxoiron(V) Species Bearing the Same Ancillary Ligand

Authors: Valeria Dantignana, Joan Serrano-Plana, Apparao Draksharapu, Carla Magallón, Saikat Banerjee, Ruixi Fan, Ilaria Gamba, Yisong Guo, Lawrence Que, Miquel Costas, Anna Company

Journal of the American Chemical Society, 2019, 141, 38, 15078-15091

DOI: 10.1021/jacs.9b05758

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

Electrophilic Iron Catalyst Paired with a Lithium Cation Enables Selective Functionalization of Non‐Activated Aliphatic C−H Bonds via Metallocarbene Intermediates

Authors: Alberto Hernán‐Gómez, Mònica Rodríguez, Teodor Parella, Miquel Costas

Angewandte Chemie International Edition, 2019, 58, 39, 13904-13911

DOI: 10.1002/anie.201905986

Keywords: Catalysis, Organometallics

M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Martin Srnec, Mònica Rodríguez, Miquel Costas, Jana Roithová

Angewandte Chemie International Edition, 2019, 58, 28, 9619-9624

DOI: 10.1002/anie.201904546

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

Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin

Authors: Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol

ACS Catalysis, 2019, 9, 7, 5837-5846

DOI: 10.1021/acscatal.8b04981

Keywords: Catalysis, Computational chemistry, Enzyme design, Molecular Dynamics simulations, Non-covalent interactions

Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization

Authors: Òscar Torres, Martí Fernàndez, Àlex Díaz-Jiménez, Anna Pla-Quintana, Anna Roglans, Miquel Solà

Organometallics, 2019, 38, 14, 2853-2862

DOI: 10.1021/acs.organomet.9b00347

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

Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen

Authors: Alexis Lator, Quentin Gaignard Gaillard, Delphine S. Mérel, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

The Journal of Organic Chemistry, 2019, 84, 11, 6813-6829

DOI: 10.1021/acs.joc.9b00581

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Oxidative Cleavage of Cellobiose by Lytic Polysaccharide Monooxygenase (LPMO)-Inspired Copper Complexes

Authors: Andrea. C. Neira, Paulina R. Martínez-Alanis, Gabriel Aullón, Marcos Flores-Alamo, Paulino Zerón, Anna Company, Juan Chen, Johann B. Kasper, Wesley R. Browne, Ebbe Nordlander, Ivan Castillo

ACS Omega, 2019, 4, 6, 10729-10740

DOI: 10.1021/acsomega.9b00785

Keywords: Catalysis, Oxidation, Sustainable catalysis

Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2O2

Authors: Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2019, 58, 11, 7584-7592

DOI: 10.1021/acs.inorgchem.9b00901

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

Study of the effect of the ligand structure on the catalytic activity of Pd@ ligand decorated halloysite: Combination of experimental and computational studies

Authors: Sevda Dehghani, Samahe Sadjadi, Naeimeh Bahri‐Laleh, Mehdi Nekoomanesh‐Haghighi, Albert Poater

Applied Organometallic Chemistry, 2019, 33, 5

DOI: 10.1002/aoc.4891

Keywords: Catalysis, Computational chemistry, Organometallics, Supramolecular chemistry, Sustainable catalysis

Enantioselective Epoxidation of β,β-Disubstituted Enamides with a Manganese Catalyst and Aqueous Hydrogen Peroxide

Authors: Carlota Clarasó, Laia Vicens, Alfonso Polo, Miquel Costas

Organic Letters, 2019, 21, 7, 2430-2435

DOI: 10.1021/acs.orglett.9b00729

Keywords: Catalysis, Oxidation, Sustainable catalysis

Revisiting O–O Bond Formation through Outer‐Sphere Water Molecules versus Bimolecular Mechanisms in Water‐Oxidation Catalysis (WOC) by Cp*Ir Based Complexes

Authors: Farhan A. Pasha, Albert Poater, Sai V. C. Vummaleti, Theodorus de Bruin, Jean M. Basset, Luigi Cavallo

European Journal of Inorganic Chemistry, 2019, 2019, 15, 2093-2100

DOI: 10.1002/ejic.201800500

Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms

Enhanced Open-Circuit Voltage in Perovskite Solar Cells with Open-Cage [60]Fullerene Derivatives as Electron-Transporting Materials

Authors: Edison Castro, Albert Artigas, Anna Pla-Quintana, Anna Roglans, Fang Liu, Frank Perez, Agustí Lledó, X.-Y. Zhu, Luis Echegoyen

Materials, 2019, 12, 8, 1314

DOI: 10.3390/ma12081314

Keywords: Catalysis, Cycloaddition, Fullerenes

Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide

Authors: Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray

Angewandte Chemie International Edition, 2019, 58, 12, 4012-4016

DOI: 10.1002/anie.201812758

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst

Authors: Judit Masdemont, Jesús A. Luque-Urrutia, Martí Gimferrer, David Milstein, Albert Poater

ACS Catalysis, 2019, 9, 3, 1662-1669

DOI: 10.1021/acscatal.8b04175

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Characterized cis-FeV(O)(OH) intermediate mimics enzymatic oxidations in the gas phase

Authors: Margarida Borrell, Erik Andris, Rafael Navrátil, Jana Roithová, Miquel Costas

Nature Communications, 2019, 10, 1

DOI: 10.1038/s41467-019-08668-2

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy

Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols

Authors: Jesús A. Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater

Journal of the American Chemical Society, 2019, 141, 6, 2398-2403

DOI: 10.1021/jacs.8b11308

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

Chemodivergent Nickel(0)-Catalyzed Arene C–F Activation with Alkynes: Unprecedented C–F/C–H Double Insertion

Authors: Lorena Capdevila, Tjark H. Meyer, Steven Roldán-Gómez, Josep M. Luis, Lutz Ackermann, Xavi Ribas

ACS Catalysis, 2019, 9, 12, 11074-11081

DOI: 10.1021/acscatal.9b03620

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

Computational Monitoring of Oxidation States in Olefin Metathesis

Authors: Martí Gimferrer, Pedro Salvador, Albert Poater

Organometallics, 2019, 38, 24, 4585-4592

DOI: 10.1021/acs.organomet.9b00591

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

Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation

Authors: Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne

Inorganic Chemistry, 2019, 58, 21, 14924-14930

DOI: 10.1021/acs.inorgchem.9b02737

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

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