Publications

More filters

Results: 1752

Jordi Poater, Clara Viñas, Miquel Solà, Francesc Teixidor
3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives
Nat. Commun., 2022, 13, 3844
DOI: 10.1038/s41467-022-31267-7
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Cycloaddition

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

Luis Ángel Turcio-García, Hugo Valdés, Simón Hernández-Ortega, Daniel Canseco-Gonzalez, David Morales-Morales
Arylation of aldehydes catalyzed by fluorinated NHC–Rh(i ) complexes
New J. Chem., 2022, 46, 16789-16800
DOI: 10.1039/D2NJ02949A
OpenAccess: –
Keywords: Catalysis, Cross-coupling reactions, Organometallics

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
Keywords: Chemical bonding, Electron delocalization, Organometallics