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Results: 178

Gerard Pareras, Sílvia Simon, Albert Poater, Miquel Solà
Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C₆₀ : A Computational Study
J. Org. Chem., 2022, 87, 5149–5157
DOI: 10.1021/acs.joc.1c03116
Keywords: Cycloaddition, Fullerenes, Reaction mechanisms, Supramolecular chemistry

Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak
NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water
J. Org. Chem., 2022, 87, 6115-6136
DOI: 10.1021/acs.joc.2c00380
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

MdBin Yeamin, Josep Duran, Sílvia Simon, Nikolaos V. Tzouras, Steven P. Nolan, Albert Poater
Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles
Mol. Catal., 2022, 518, 112090
DOI: 10.1016/j.mcat.2021.112090
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Anna Pla-Quintana, Anna Roglans
Cyclotrimerization takes orders from rhodium
Nat. Synth, 2022, 1, 337-338
DOI: 10.1038/s44160-022-00059-8
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms

Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater
Photoredox catalysis leading to triazolo-quinoxalinones at room temperature: selectivity of the rate determining step
Org. Biomol. Chem., 2022, 20, 9330-9336
DOI: 10.1039/d2ob01587k
Keywords: Catalysis, Computational chemistry, Photochemistry, Predictive Chemistry, Reaction mechanisms

Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater
A predictive chemistry DFT study of N₂ O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds
Org. Chem. Front., 2022, 9, 4347-4357
DOI: 10.1039/D2QO00589A
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak
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
Org. Lett., 2022, 24, 9210-9215
DOI: 10.1021/acs.orglett.2c03717
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater
Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning
Organometallics, 2022, 41, 1204-1215
DOI: 10.1021/acs.organomet.2c00099
Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of S_N 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220a
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Aina Ribas-Massonis, Magalí Cicujano, Josep Duran, Emili Besalú, Albert Poater
Free-Radical Photopolymerization for Curing Products for Refinish Coatings Market
Polymers, 2022, 14, 2856-
DOI: 10.3390/polym14142856
Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Supramolecular chemistry