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2024

CCC-NHC Au(iii) pincer complexes as a reliable platform for isolating elusive species

Authors: Hugo Valdés, Nora Alpuente, Pedro Salvador, A. Stephen K. Hashmi, Xavi Ribas

Chemical Science, 2024, 15, 42, 17618-17628

DOI: 10.1039/d4sc02999b

Keywords: Homogeneous catalysis, Organometallics

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

Decoding the CO2 Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications

Authors: Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol

ACS Catalysis, 2023, 13, 15, 10375-10385

DOI: 10.1021/acscatal.3c01430

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

Highly Enantioselective Catalytic Lactonization at Nonactivated Primary and Secondary γ-C–H Bonds

Authors: Arnau Call, Giorgio Capocasa, Andrea Palone, Laia Vicens, Eric Aparicio, Najoua Choukairi Afailal, Nikos Siakavaras, Maria Eugènia López Saló, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2023, 145, 32, 18094-18103

DOI: 10.1021/jacs.3c06231

Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable catalysis

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

C–H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C–H Bonds

Authors: Andrea Palone, Guillem Casadevall, Sergi Ruiz-Barragan, Arnau Call, Sílvia Osuna, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2023, 145, 29, 15742-15753

DOI: 10.1021/jacs.2c10148

Keywords: Computational chemistry, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, 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

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

Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl Species En Route to a Cupric Hyponitrite Intermediate

Authors: Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin

Journal of the American Chemical Society, 2023, 145, 4, 2230-2242

DOI: 10.1021/jacs.2c09874

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

Highly Selective C(sp3)–H Bond Oxygenation at Remote Methylenic Sites Enabled by Polarity Enhancement

Authors: Sergio Sisti, Marco Galeotti, Filippo Scarchilli, Michela Salamone, Miquel Costas, Massimo Bietti

Journal of the American Chemical Society, 2023, 145, 40, 22086-22096

DOI: 10.1021/jacs.3c07658

Keywords: Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable catalysis

C–S couplings catalyzed by Ni(II) complexes of the type [(NHC)Ni(Cp)(Br)]

Authors: Eduardo Jaimes–Romano, Hugo Valdés, Simon Hernández–Ortega, Rosa Mollfulleda, Marcel Swart, David Morales–Morales

Journal of Catalysis, 2023, 426, 247-256

DOI: 10.1016/j.jcat.2023.07.001

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

Generation of Ru(iii)-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme

Authors: Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu

Dalton Transactions, 2023, 52, 35, 12552-12559

DOI: 10.1039/d3dt02028b

Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states

Site selective gold(i)-catalysed benzylic C–H amination via an intermolecular hydride transfer to triazolinediones

Authors: Kevin Bevernaege, Nikolaos V. Tzouras, Albert Poater, Luigi Cavallo, Steven P. Nolan, Fady Nahra, Johan M. Winne

Chemical Science, 2023, 14, 36, 9787-9794

DOI: 10.1039/d3sc03683a

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

Cycloaddition of CO2 to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media

Authors: Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia

Green Chemistry, 2023, 25, 11, 4336-4349

DOI: 10.1039/d2gc04589c

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

2022

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

Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants

Authors: Charafa Souilah, Sergio A. V. Jannuzzi, Derya Demirbas, Sergei Ivlev, Marcel Swart, Serena DeBeer, Alicia Casitas

Angewandte Chemie International Edition, 2022, 61, 22

DOI: 10.1002/anie.202201699

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

2021

A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions

Authors: Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt, Kallol Ray

Angewandte Chemie International Edition, 2021, 60, 12, 6752-6756

DOI: 10.1002/anie.202015896

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

Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions

Authors: Alexander Brinkmeier, Kristian E. Dalle, Lorenzo D’Amore, Roland A. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer

Journal of the American Chemical Society, 2021, 143, 42, 17751-17760

DOI: 10.1021/jacs.1c08645

Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Homogeneous catalysis, Oxidation

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