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2023

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

Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates

Authors: Sebastian Gergel, Jordi Soler, Alina Klein, Kai H. Schülke, Bernhard Hauer, Marc Garcia-Borràs, Stephan C. Hammer

Nature Catalysis, 2023, 6, 7, 606-617

DOI: 10.1038/s41929-023-00979-4

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Sustainable catalysis

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

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

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

Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling

Authors: Jesús Antonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater

Inorganics, 2023, 11, 2, 88

DOI: 10.3390/inorganics11020088

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

Predictive catalysis: a valuable step towards machine learning

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

Trends in Chemistry, 2023, 5, 12, 935-946

DOI: 10.1016/j.trechm.2023.10.005

Keywords: Chemical bonding, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Nano-scaled halloysite-supported dicationic ionic liquids as effective additives in the production of low viscosity polyalphaolefin oils by AlCl3 co-initiator

Authors: Arshia Dehghani, S. Sadra Mohammad Nafari, Naeimeh Bahri-Laleh, Leila Moballegh, Samahe Sadjadi, Mehrsa Emami, Montserrat Rodríguez-Pizarro, Albert Poater

Journal of Molecular Liquids, 2023, 391, 123373

DOI: 10.1016/j.molliq.2023.123373

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

Influence of the Ethanol Content of Adduct on the Comonomer Incorporation of Related Ziegler–Natta Catalysts in Propylene (Co)polymerizations

Authors: Mohammadreza Mehdizadeh, Fereshteh Karkhaneh, Mehdi Nekoomanesh, Samahe Sadjadi, Mehrsa Emami, HamidReza Teimoury, Mehrdad Salimi, Miquel Solà, Albert Poater, Naeimeh Bahri-Laleh, Sergio Posada-Pérez

Polymers, 2023, 15, 23, 4476

DOI: 10.3390/polym15234476

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

Catalytic polymer nanocomposites for environmental remediation of wastewater

Authors: Tushar Kanti Das, Marcin Jesionek, Yasemin Çelik, Albert Poater

Science of The Total Environment, 2023, 901, 165772

DOI: 10.1016/j.scitotenv.2023.165772

Keywords: Biomolecules and biomaterials, Sustainable catalysis

Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts

Authors: Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater

Journal of Molecular Structure, 2023, 1291, 136098

DOI: 10.1016/j.molstruc.2023.136098

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

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

A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H2O2 and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst

Authors: Johann B. Kasper, Pattama Saisaha, Maurits de Roo, Mitchell J. Groen, Laia Vicens, Margarida Borrell, Johannes W. de Boer, Ronald Hage, Miquel Costas, Wesley R. Browne

ChemCatChem, 2023, 15, 1

DOI: 10.1002/cctc.202201072

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

Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review

Authors: Sergio Posada-Pérez, Miquel Solà, Albert Poater

Catalysts, 2023, 13, 2, 305

DOI: 10.3390/catal13020305

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

Intramolecular Interception of the Remote Position of Vinylcarbene Silver Complex Intermediates by C(sp3)−H Bond Insertion

Authors: Àlex Díaz‐Jiménez, Roger Monreal‐Corona, Albert Poater, María Álvarez, Elena Borrego, Pedro J. Pérez, Ana Caballero, Anna Roglans, Anna Pla‐Quintana

Angewandte Chemie International Edition, 2023, 62, 5

DOI: 10.1002/anie.202215163

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

An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation

Authors: Mainak Mitra, Alexander Brinkmeier, Yong Li, Margarida Borrell, Arnau Call, Julio Lloret Fillol, Michael G. Richmond, Miquel Costas, Ebbe Nordlander

Dalton Transactions, 2023, 52, 12, 3596-3609

DOI: 10.1039/d2dt00725h

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

2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction

Authors: Sergio Posada-Pérez, Anna Vidal-López, Miquel Solà, Albert Poater

Physical Chemistry Chemical Physics, 2023, 25, 12, 8574-8582

DOI: 10.1039/d3cp00392b

Keywords: Computational chemistry, Reaction mechanisms, Sustainable catalysis

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