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Results: 6

Roger Monreal-Corona, Àlex Díaz-Jiménez, Anna Roglans, Albert Poater, Anna Pla-Quintana
Indolizine synthesis through annulation of pyridinium 1,4‐thiolates and copper carbenes: a predictive catalysis approach
Adv Synth Catal, 2023, 365, 760-766
DOI: 10.1002/adsc.202201277
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater
Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism
J. Org. Chem., 2023, 88, 4619–4626
DOI: 10.1021/acs.joc.3c00080
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry, 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
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

Anna Roglans, Anna Pla-Quintana, Miquel Solà
Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions
Chem. Rev., 2021, 121, 1894-1979
DOI: 10.1021/acs.chemrev.0c00062
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Albert Artigas, Agustí Lledó, Anna Pla-Quintana, Anna Roglans, Miquel Solà
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst
Chem. Eur. J., 2017, 23, 5067–15072
DOI: 10.1002/chem.201702494
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Fullerenes, Organometallics

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