Publications

More filters

Results: 979

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

Marie-Samira Abdallah, Nicolas Joly, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Blue-Light-Induced Iron-Catalyzed α-Alkylation of Ketones
Org. Lett., 2022, 24, 5584-5589
DOI: 10.1021/acs.orglett.2c02233
Keywords: Catalysis, Computational chemistry, Light-driven synthesis, Organometallics, 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

Jordi Poater, Diego M. Andrada, Miquel Solà, Cina Foroutan-Nejad
Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
Phys. Chem. Chem. Phys., 2022, 24, 2344-2348
DOI: 10.1039/D1CP04135E
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development

Yago García-Rodeja, Ferran Feixas, Eduard Matito, Miquel Solà
Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes
Phys. Chem. Chem. Phys., 2022, 24, 29333-29337
DOI: 10.1039/D2CP05221K
Keywords: Chemical bonding, Electron delocalization, Organometallics

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

Jinyan Rui, Qun Zhao, AnthonyJ. Huls, Jordi Soler, JaredC. Paris, Zhenhong Chen, Viktor Reshetnikov, Yunfang Yang, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang
Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp³ )−H azidation
Science, 2022, 376, 869-874
DOI: 10.1126/science.abj2830
Keywords: Computational chemistry, Enzyme design, Metalloproteins, Predictive Chemistry, Reaction mechanisms