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2024

Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed Csp2−F Functionalization: Mechanistic Insights into the Scholl Reaction

Authors: Judith Sala, Lorena Capdevila, Cristina Berga, Araceli de Aquino, Laura Rodríguez, Sílvia Simon, Xavi Ribas

Chemistry – A European Journal, 2024, 30, 5

DOI: 10.1002/chem.202303200

Keywords: Computational chemistry, Homogeneous catalysis, Nanomaterials, Reaction mechanisms, Spectroscopy

Dearomative syn-Dihydroxylation of Naphthalenes with a Biomimetic Iron Catalyst

Authors: Najoua Choukairi Afailal, Margarida Borrell, Marco Cianfanelli, Miquel Costas

Journal of the American Chemical Society, 2024, 146, 1, 240-249

DOI: 10.1021/jacs.3c08565

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

The metal role on the activity and stereoselectivity of ring opening polymerization of racemic lactide promoted by Salen catalysts

Authors: Yolanda Rusconi, Massimo Christian D'Alterio, Andrea Grillo, Albert Poater, Claudio De Rosa, Giovanni Talarico

Polymer, 2024, 292, 126639

DOI: 10.1016/j.polymer.2023.126639

Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates

Authors: Àlex Díaz-Jiménez, Anna Roglans, Miquel Solà, Anna Pla-Quintana

Organic Chemistry Frontiers, 2024, 11, 13, 3655-3662

DOI: 10.1039/d4qo00378k

Keywords: Cycloaddition, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Reaction mechanisms

Iron-catalyzed synthesis of substituted 3-arylquinolin-2(1H)-ones via an intramolecular dehydrogenative coupling of amido-alcohols

Authors: Léo Bettoni, Nicolas Joly, Inès Mendas, Matteo Maria Moscogiuri, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic & Biomolecular Chemistry, 2024, 22, 34, 6933-6940

DOI: 10.1039/d4ob00649f

Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms, Sustainable catalysis

2023

Ti(III) Catalysts for CO2/Epoxide Copolymerization at Unusual Ambient Pressure Conditions

Authors: Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez

Inorganic Chemistry, 2023, 62, 37, 14873-14887

DOI: 10.1021/acs.inorgchem.3c01249

Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl2] Catalysts: Reaction Development, Scope, and Mechanism

Authors: Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak

The Journal of Organic Chemistry, 2023, 88, 15, 10858-10868

DOI: 10.1021/acs.joc.3c00912

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

Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst

Authors: Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater

Molecular Catalysis, 2023, 547, 113403

DOI: 10.1016/j.mcat.2023.113403

Keywords: Computational chemistry, Non-covalent interactions, Organometallics, Predictive Chemistry, Reaction mechanisms

Copper(I) Iodide Catalyzed [3 + 3] Annulation of Iodonium Ylides with Pyridinium 1,4-Zwitterionic Thiolates for the Synthesis of 1,4-Oxathiin Scaffolds

Authors: Àlex Díaz-Jiménez, Stuart C. D. Kennington, Anna Roglans, Anna Pla-Quintana

Organic Letters, 2023, 25, 26, 4830-4834

DOI: 10.1021/acs.orglett.3c01538

Keywords: Cycloaddition, Homogeneous catalysis, Reaction mechanisms, Sustainable catalysis

Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments

Authors: Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, Quentin Gaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater

Organometallics, 2023, 42, 14, 1784-1792

DOI: 10.1021/acs.organomet.3c00025

Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

PtII−N‐Heterocyclic Carbene Complexes in Solvent‐Free Alkene Hydrosilylation

Authors: Benon P. Maliszewski, Tahani A. C. A. Bayrakdar, Perrine Lambert, Lama Hamdouna, Xavier Trivelli, Luigi Cavallo, Albert Poater, Marek Beliš, Olivier Lafon, Kristof Van Hecke, Dominic Ormerod, Catherine S. J. Cazin, Fady Nahra, Steven P. Nolan

Chemistry – A European Journal, 2023, 29, 40

DOI: 10.1002/chem.202301259

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

Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural

Authors: Samahe Sadjadi, Neda Abedian-Dehaghani, Majid M. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh

Journal of Molecular Liquids, 2023, 382, 121847

DOI: 10.1016/j.molliq.2023.121847

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights

Authors: Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria

ACS Catalysis, 2023, 13, 12, 7715-7729

DOI: 10.1021/acscatal.3c01742

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Reversible Deactivation of Manganese Catalysts in Alkene Oxidation and H2O2 Disproportionation

Authors: Johann B. Kasper, Laia Vicens, C. Maurits de Roo, Ronald Hage, Miquel Costas, Wesley R. Browne

ACS Catalysis, 2023, 13, 9, 6403-6415

DOI: 10.1021/acscatal.3c00866

Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable catalysis

A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand

Authors: Juliane Heitkämper, Sergio Posada‐Pérez, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater

Chemistry – A European Journal, 2023, 29, 28

DOI: 10.1002/chem.202300193

Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Transition metal-free synthesis of 2-aryl quinazolines via alcohol dehydrogenation

Authors: Hima P, Vageesh M, Michele Tomasini, Albert Poater, Raju Dey

Molecular Catalysis, 2023, 542, 113110

DOI: 10.1016/j.mcat.2023.113110

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

Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism

Authors: Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater

The Journal of Organic Chemistry, 2023, 88, 7, 4619-4626

DOI: 10.1021/acs.joc.3c00080

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

Indolizine Synthesis through Annulation of Pyridinium 1,4‐Thiolates and Copper Carbenes: A Predictive Catalysis Approach

Authors: Roger Monreal‐Corona, Àlex Díaz‐Jiménez, Anna Roglans, Albert Poater, Anna Pla‐Quintana

Advanced Synthesis & Catalysis, 2023, 365, 5, 760-766

DOI: 10.1002/adsc.202201277

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

Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes

Authors: Jordi Vila, Miquel Solà, Thierry Achard, Stéphane Bellemin-Laponnaz, Anna Pla-Quintana, Anna Roglans

ACS Catalysis, 2023, 13, 5, 3201-3210

DOI: 10.1021/acscatal.2c05790

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

Novel NHC-Based Au(I) Complexes as Precursors of Highly Pure Au(0) Nuggets under Oxidative Conditions

Authors: Pau Font, Nikolaos V. Tzouras, Argyro T. Papastavrou, Georgios C. Vougioukalakis, Xavi Ribas

Molecules, 2023, 28, 5, 2302

DOI: 10.3390/molecules28052302

Keywords: Catalysis, High-valent metal complexes, Organometallics, Reaction mechanisms

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