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2022

Oxidative C−F Cleavage in Metalloenzymes and Model Compounds

Authors: Miquel Costas, Anna Company

European Journal of Inorganic Chemistry, 2022, 2022, 1

DOI: 10.1002/ejic.202100754

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

A predictive journey towards trans-thioamides/amides

Authors: Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater

Chemical Communications, 2022, 58, 71, 9950-9953

DOI: 10.1039/d2cc04228b

Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

A predictive chemistry DFT study of N2O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds

Authors: Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater

Organic Chemistry Frontiers, 2022, 9, 16, 4347-4357

DOI: 10.1039/d2qo00589a

Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

2021

Exploring the potential of group III salen complexes for the conversion of CO2 under ambient conditions

Authors: Vatcharaporn Aomchad, Silvano Del Gobbo, Prapussorn Yingcharoen, Albert Poater, Valerio D’Elia

Catalysis Today, 2021, 375, 324-334

DOI: 10.1016/j.cattod.2020.01.021

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

Aromatic C−H Hydroxylation Reactions with Hydrogen Peroxide Catalyzed by Bulky Manganese Complexes

Authors: Eduard Masferrer‐Rius, Margarida Borrell, Martin Lutz, Miquel Costas, Robertus J. M. Klein Gebbink

Advanced Synthesis & Catalysis, 2021, 363, 15, 3783-3795

DOI: 10.1002/adsc.202001590

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

Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters

Authors: Michele Tomasini, Josep Duran, Sílvia Simon, Luis Miguel Azofra, Albert Poater

Molecular Catalysis, 2021, 510, 111692

DOI: 10.1016/j.mcat.2021.111692

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

Iron-catalyzed chemoselective hydride transfer reactions

Authors: Sébastien Coufourier, Daouda Ndiaye, Quentin Gaignard Gaillard, Léo Bettoni, Nicolas Joly, Mbaye Diagne Mbaye, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud

Tetrahedron, 2021, 90, 132187

DOI: 10.1016/j.tet.2021.132187

Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable catalysis

Phosphine-Free Ruthenium Complex-Catalyzed Synthesis of Mono- or Dialkylated Acyl Hydrazides via the Borrowing Hydrogen Strategy

Authors: Nicolas Joly, Léo Bettoni, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

The Journal of Organic Chemistry, 2021, 86, 9, 6813-6825

DOI: 10.1021/acs.joc.1c00654

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

Well-Defined Aryl-FeII Complexes in Cross-Coupling and C–H Activation Processes

Authors: Carla Magallón, Oriol Planas, Steven Roldán-Gómez, Josep M. Luis, Anna Company, Xavi Ribas

Organometallics, 2021, 40, 9, 1195-1200

DOI: 10.1021/acs.organomet.1c00100

Keywords: Organometallics, Reaction mechanisms, Sustainable catalysis

Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants

Authors: Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater

Journal of Industrial and Engineering Chemistry, 2021, 97, 441-451

DOI: 10.1016/j.jiec.2021.02.031

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable catalysis

Electrocatalytic Water Oxidation with α-[Fe(mcp)(OTf)2] and Analogues

Authors: Silvia D’Agostini, Konstantin G. Kottrup, Carla Casadevall, Ilaria Gamba, Valeria Dantignana, Alberto Bucci, Miquel Costas, Julio Lloret-Fillol, Dennis G.H. Hetterscheid

ACS Catalysis, 2021, 11, 5, 2583-2595

DOI: 10.1021/acscatal.0c05439

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

Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation

Authors: Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel A. Maria‐Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia‐Borràs, Frederic Cadet, Manfred T. Reetz

ChemBioChem, 2021, 22, 5, 904-914

DOI: 10.1002/cbic.202000612

Keywords: Computational chemistry, Enzyme design, Sustainable catalysis