Publications

Advanced filters

Author/s: Enter the author's full name or part of their name

Keyword: Filter by specific keyword

2022

Csp2–H Amination Reactions Mediated by Metastable Pseudo-OhMasked Aryl-CoIII-nitrene Species

Authors: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas

Inorganic Chemistry, 2022, 61, 35, 14075-14085

DOI: 10.1021/acs.inorgchem.2c02111

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

A 4H+/4e– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex

Authors: Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, David D. Hebert, Yi Lin Qiu, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Michael P. Hendrich, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2022, 144, 37, 16905-16915

DOI: 10.1021/jacs.2c05454

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

Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations

Authors: Helena Girame, Marc Garcia-Borràs, Ferran Feixas

Frontiers in Molecular Biosciences, 2022, 9

DOI: 10.3389/fmolb.2022.922361

Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms

Free-Radical Photopolymerization for Curing Products for Refinish Coatings Market

Authors: Aina Ribas-Massonis, Magalí Cicujano, Josep Duran, Emili Besalú, Albert Poater

Polymers, 2022, 14, 14, 2856

DOI: 10.3390/polym14142856

Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Supramolecular chemistry

Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance

Authors: Arash Shams, Samahe Sadjadi, Josep Duran, Sílvia Simon, Albert Poater, Naeimeh Bahri‐Laleh

Applied Organometallic Chemistry, 2022, 36, 7

DOI: 10.1002/aoc.6719

Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations

Authors: Alessandra Cicolella, Massimo C. D'Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater

Advanced Theory and Simulations, 2022, 5, 7

DOI: 10.1002/adts.202100566

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

The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

Authors: Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia, Albert Poater

Green Chemical Engineering, 2022, 3, 2, 180-187

DOI: 10.1016/j.gce.2021.12.010

Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water

Authors: Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak

The Journal of Organic Chemistry, 2022, 87, 9, 6115-6136

DOI: 10.1021/acs.joc.2c00380

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

Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning

Authors: Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater

Organometallics, 2022, 41, 10, 1204-1215

DOI: 10.1021/acs.organomet.2c00099

Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Nickel‐Catalyzed Csp2−OMe Functionalization for Chemoselective Aromatic Homologation En Route to Nanographenes

Authors: Lorena Capdevila, Judith Sala, Lutz Ackermann, Xavi Ribas

Chemistry – A European Journal, 2022, 28, 29

DOI: 10.1002/chem.202200625

Keywords: Catalysis, Cycloaddition, Organometallics, Reaction mechanisms, Sustainable catalysis

Resolving Oxygenation Pathways in Manganese-Catalyzed C(sp3)–H Functionalization via Radical and Cationic Intermediates

Authors: Marco Galeotti, Laia Vicens, Michela Salamone, Miquel Costas, Massimo Bietti

Journal of the American Chemical Society, 2022, 144, 16, 7391-7401

DOI: 10.1021/jacs.2c01466

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

Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C60: A Computational Study

Authors: Gerard Pareras, Sílvia Simon, Albert Poater, Miquel Solà

The Journal of Organic Chemistry, 2022, 87, 8, 5149-5157

DOI: 10.1021/acs.joc.1c03116

Keywords: Cycloaddition, Fullerenes, Reaction mechanisms, Supramolecular chemistry

Cyclotrimerization takes orders from rhodium

Authors: Anna Pla-Quintana, Anna Roglans

Nature Synthesis, 2022, 1, 5, 337-338

DOI: 10.1038/s44160-022-00059-8

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

Molecular modelling aided catalyst design for PAO oils hydrofinishing

Authors: Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh

Journal of Molecular Liquids, 2022, 352, 118675

DOI: 10.1016/j.molliq.2022.118675

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis

Authors: Eva Pump, Albert Poater, Naeimeh Bahri-Laleh, Raffaele Credendino, Luigi Serra, Vittorio Scarano, Luigi Cavallo

Catalysis Today, 2022, 388-389, 394-402

DOI: 10.1016/j.cattod.2020.04.071

Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Remote Amino Acid Recognition Enables Effective Hydrogen Peroxide Activation at a Manganese Oxidation Catalyst

Authors: Laia Vicens, Giorgio Olivo, Miquel Costas

Angewandte Chemie International Edition, 2022, 61, 7

DOI: 10.1002/anie.202114932

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

Buchwald–Hartwig Amination and C–S/S–H Metathesis of Aryl Sulfides by Selective C–S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Unified Mechanism for Activation of Inert C–S Bonds

Authors: Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak

Organic Letters, 2022, 24, 50, 9210-9215

DOI: 10.1021/acs.orglett.2c03717

Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene

Authors: Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov

Chemistry – A European Journal, 2022, 28, 70

DOI: 10.1002/chem.202202799

Keywords: Computational chemistry, Organometallics, Reaction mechanisms

A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)]**

Authors: Francis Bru, Mathieu Lesieur, Albert Poater, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

Chemistry – A European Journal, 2022, 28, 67

DOI: 10.1002/chem.202201917

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

Carboxylic Acid Directed γ-Lactonization of Unactivated Primary C–H Bonds Catalyzed by Mn Complexes: Application to Stereoselective Natural Product Diversification

Authors: Arnau Call, Marco Cianfanelli, Pau Besalú-Sala, Giorgio Olivo, Andrea Palone, Laia Vicens, Xavi Ribas, Josep M. Luis, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2022, 144, 42, 19542-19558

DOI: 10.1021/jacs.2c08620

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

« Previous 1...4 567 8...14 Next »