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2022

Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study

Authors: Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh‐Haghighi, Sergio Posada‐Pérez, Miquel Solà, Naeimeh Bahri‐Laleh, Albert Poater

Applied Organometallic Chemistry, 2022, 36, 10

DOI: 10.1002/aoc.6850

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

A Rh(I)‐Catalyzed Cascade Cyclization of 1,5‐Bisallenes and Alkynes for the Formation of cis‐3,4‐Arylvinyl Pyrrolidines and Cyclopentanes

Authors: Jordi Vila, Roger Vinardell, Miquel Solà, Anna Pla‐Quintana, Anna Roglans

Advanced Synthesis & Catalysis, 2022, 364, 1, 206-217

DOI: 10.1002/adsc.202100934

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

Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes

Authors: Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański

ChemPhysChem, 2022, 23, 2

DOI: 10.1002/cphc.202100741

Keywords: Catalysis, Chemical bonding, Excited states, Organometallics, Reaction mechanisms

Oxidative C−F Cleavage in Metalloenzymes and Model Compounds

Authors: Miquel Costas, Anna Company

European Journal of Inorganic Chemistry, 2022, 2022, 1

DOI: 10.1002/ejic.202100754

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

Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles

Authors: Md Bin Yeamin, Josep Duran, Sílvia Simon, Nikolaos V. Tzouras, Steven P. Nolan, Albert Poater

Molecular Catalysis, 2022, 518, 112090

DOI: 10.1016/j.mcat.2021.112090

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

Visible-light-driven reduction of CO2 to CO in fully aqueous media using a water-soluble cobalt porphyrin

Authors: Arnau Call, Mihaela Cibian, Kosei Yamauchi, Ken Sakai

Sustainable Energy & Fuels, 2022, 6, 9, 2160-2164

DOI: 10.1039/d2se00291d

Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Spectroscopy

Photoredox catalysis leading to triazolo-quinoxalinones at room temperature: selectivity of the rate determining step

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

Organic & Biomolecular Chemistry, 2022, 20, 47, 9330-9336

DOI: 10.1039/d2ob01587k

Keywords: Catalysis, Computational chemistry, Photochemistry, Predictive Chemistry, Reaction mechanisms

A predictive journey towards trans-thioamides/amides

Authors: Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater

Chemical Communications, 2022, 58, 71, 9950-9953

DOI: 10.1039/d2cc04228b

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

A predictive chemistry DFT study of N2O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds

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

Organic Chemistry Frontiers, 2022, 9, 16, 4347-4357

DOI: 10.1039/d2qo00589a

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

2021

Mechanistic Aspects of the Palladium‐Catalyzed Suzuki‐Miyaura Cross‐Coupling Reaction

Authors: Massimo C. D'Alterio, Èric Casals‐Cruañas, Nikolaos V. Tzouras, Giovanni Talarico, Steven P. Nolan, Albert Poater

Chemistry – A European Journal, 2021, 27, 54, 13481-13493

DOI: 10.1002/chem.202101880

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

The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions

Authors: Manfred T. Reetz, Marc Garcia-Borràs

Journal of the American Chemical Society, 2021, 143, 37, 14939-14950

DOI: 10.1021/jacs.1c04551

Keywords: Catalysis, Enzyme design, Metalloproteins, Reaction mechanisms

Exploring the potential of group III salen complexes for the conversion of CO2 under ambient conditions

Authors: Vatcharaporn Aomchad, Silvano Del Gobbo, Prapussorn Yingcharoen, Albert Poater, Valerio D’Elia

Catalysis Today, 2021, 375, 324-334

DOI: 10.1016/j.cattod.2020.01.021

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

Synthesis of Fused Dihydroazepine Derivatives of Fullerenes by a Rh‐Catalyzed Cascade Process

Authors: Albert Artigas, Cristina Castanyer, Nil Roig, Agustí Lledó, Miquel Solà, Anna Pla‐Quintana, Anna Roglans

Advanced Synthesis & Catalysis, 2021, 363, 15, 3835-3844

DOI: 10.1002/adsc.202100644

Keywords: Cycloaddition, Fullerenes, Organometallics, Reaction mechanisms

Aromatic C−H Hydroxylation Reactions with Hydrogen Peroxide Catalyzed by Bulky Manganese Complexes

Authors: Eduard Masferrer‐Rius, Margarida Borrell, Martin Lutz, Miquel Costas, Robertus J. M. Klein Gebbink

Advanced Synthesis & Catalysis, 2021, 363, 15, 3783-3795

DOI: 10.1002/adsc.202001590

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

Ruthenium‐Catalyzed Three‐Component Alkylation: A Tandem Approach to the Synthesis of Nonsymmetric N,N‐Dialkyl Acyl Hydrazides with Alcohols

Authors: Léo Bettoni, Nicolas Joly, Jean‐François Lohier, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Advanced Synthesis & Catalysis, 2021, 363, 16, 4009-4017

DOI: 10.1002/adsc.202100554

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

Towards Dual-Metal Catalyzed Hydroalkoxylation of Alkynes

Authors: Oscar González-Belman, Artur Brotons-Rufes, Michele Tomasini, Laura Falivene, Lucia Caporaso, Jose Jiménez-Halla, Albert Poater

Catalysts, 2021, 11, 6, 704

DOI: 10.3390/catal11060704

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

Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters

Authors: Michele Tomasini, Josep Duran, Sílvia Simon, Luis Miguel Azofra, Albert Poater

Molecular Catalysis, 2021, 510, 111692

DOI: 10.1016/j.mcat.2021.111692

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

Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene

Authors: Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh

Molecular Catalysis, 2021, 509, 111636

DOI: 10.1016/j.mcat.2021.111636

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

Iron-catalyzed chemoselective hydride transfer reactions

Authors: Sébastien Coufourier, Daouda Ndiaye, Quentin Gaignard Gaillard, Léo Bettoni, Nicolas Joly, Mbaye Diagne Mbaye, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud

Tetrahedron, 2021, 90, 132187

DOI: 10.1016/j.tet.2021.132187

Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable catalysis

1‐Decene oligomerization by new complexes bearing diamine‐diphenolates ligands: Effect of ligand structure

Authors: Ahad Hanifpour, Naeimeh Bahri‐Laleh, Mehdi Nekoomanesh‐Haghighi, Albert Poater

Applied Organometallic Chemistry, 2021, 35, 6

DOI: 10.1002/aoc.6227

Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

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