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2020

Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations

Authors: Abdul Rajjak Shaikh, Muhammad Ashraf, Turki AlMayef, Mohit Chawla, Albert Poater, Luigi Cavallo

Chemical Physics Letters, 2020, 745, 137239

DOI: 10.1016/j.cplett.2020.137239

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

Hydrogenation of CO2, Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes

Authors: Sébastien Coufourier, Quentin Gaignard Gaillard, Jean-François Lohier, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud

ACS Catalysis, 2020, 10, 3, 2108-2116

DOI: 10.1021/acscatal.9b04340

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

Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex

Authors: Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis

Inorganic Chemistry, 2020, 59, 23, 17018-17027

DOI: 10.1021/acs.inorgchem.0c02246

Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst

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

Catalysis Today, 2020, 358, 278-283

DOI: 10.1016/j.cattod.2019.12.005

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

Iron‐Catalyzed Intermolecular Functionalization of Non‐Activated Aliphatic C−H Bonds via Carbene Transfer

Authors: Mònica Rodríguez, Gemma Font, Joel Nadal‐Moradell, Alberto Hernán‐Gómez, Miquel Costas

Advanced Synthesis & Catalysis, 2020, 362, 22, 5116-5123

DOI: 10.1002/adsc.202000817

Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable catalysis

Bis-Phenoxo-CuII2 Complexes: Formal Aromatic Hydroxylation via Aryl-CuIII Intermediate Species

Authors: Xavi Ribas, Raül Xifra, Xavier Fontrodona

Molecules, 2020, 25, 20, 4595

DOI: 10.3390/molecules25204595

Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics, Sustainable catalysis

Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates

Authors: Valeria Dantignana, Anna Company, Miquel Costas

Israel Journal of Chemistry, 2020, 60, 10-11, 1004-1018

DOI: 10.1002/ijch.201900161

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

Enantioselective C–H Lactonization of Unactivated Methylenes Directed by Carboxylic Acids

Authors: Marco Cianfanelli, Giorgio Olivo, Michela Milan, Robertus J. M. Klein Gebbink, Xavi Ribas, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2020, 142, 3, 1584-1593

DOI: 10.1021/jacs.9b12239

Keywords: Catalysis, Oxidation, Sustainable catalysis

Understanding the performance of a bisphosphonate Ru water oxidation catalyst

Authors: Jesús A. Luque-Urrutia, Jayneil M. Kamdar, Douglas B. Grotjahn, Miquel Solà, Albert Poater

Dalton Transactions, 2020, 49, 40, 14052-14060

DOI: 10.1039/d0dt02253e

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

Intertwined chemistry of hydroxyl hydrogen-bond donors, epoxides and isocyanates in the organocatalytic synthesis of oxazolidinones versus isocyanurates: rational catalytic investigation and mechanistic understanding

Authors: Prapussorn Yingcharoen, Wuttichai Natongchai, Albert Poater, Valerio D' Elia

Catalysis Science & Technology, 2020, 10, 16, 5544-5558

DOI: 10.1039/d0cy00987c

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

Docking of tetra-methyl zirconium to the surface of silica: a well-defined pre-catalyst for conversion of CO2 to cyclic carbonates

Authors: Walid Al Maksoud, Aya Saidi, Manoja K. Samantaray, Edy Abou-Hamad, Albert Poater, Samy Ould-Chikh, Xianrong Guo, Erjia Guan, Tao Ma, Bruce C. Gates, Jean-Marie Basset

Chemical Communications, 2020, 56, 24, 3528-3531

DOI: 10.1039/c9cc07383c

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

Base-controlled product switch in the ruthenium-catalyzed protodecarbonylation of phthalimides: a mechanistic study

Authors: Massimo Christian D'Alterio, Yu-Chao Yuan, Christian Bruneau, Giovanni Talarico, Rafael Gramage-Doria, Albert Poater

Catalysis Science & Technology, 2020, 10, 1, 180-186

DOI: 10.1039/c9cy02047k

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

Catalytic O2 activation with synthetic models of α-ketoglutarate dependent oxygenases

Authors: Brenda N. Sánchez-Eguía, Joan Serrano-Plana, Anna Company, Miquel Costas

Chemical Communications, 2020, 56, 92, 14369-14372

DOI: 10.1039/d0cc05942k

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

2019

Hydrogen sulfide impacts on inflammation-induced adipocyte dysfunction

Authors: Ferran Comas, Jèssica Latorre, Olaf Cussó, Francisco Ortega, Aina Lluch, Mònica Sabater, Anna Castells-Nobau, Wifredo Ricart, Xavier Ribas, Miquel Costas, José Manuel Fernández-Real, José María Moreno-Navarrete

Food and Chemical Toxicology, 2019, 131, 110543

DOI: 10.1016/j.fct.2019.05.051

Keywords: Oxidation, Sustainable catalysis

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