Publications

More filters

Results: 61

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

AbdulRajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, JasonJ. Pajski, Gulshan Vajiha, Ayesha Kumar, Albert Mateen, Miquel Poater, Mohit Solà, Luigi Chawla
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
Journal of Molecular Liquids, 2022, 367, 120558-
DOI: 10.1016/j.molliq.2022.120558
Keywords: Chemical bonding, Density Functional Theory

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

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
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Cycloaddition

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

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

JesúsA. Luque-Urrutia, Tània Pèlachs, Miquel Solà, Albert Poater
Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines
ACS Catal., 2021, 11, 6155-6161
DOI: 10.1021/acscatal.1c00693
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Léo Bettoni, Nicolas Joly, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Ruthenium‐Catalyzed Three‐Component Alkylation: A Tandem Approach to the Synthesis of NonsymmetricN,N‐ Dialkyl Acyl Hydrazides with Alcohols
Adv. Synth. Catal., 2021, 363, 4009-4017
DOI: 10.1002/adsc.202100554
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova
Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
Angew. Chem. Int. Ed., 2021, 60, 10255-10265
DOI: 10.1002/anie.202100261
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Sílvia Escayola, Jordi Poater, Miguel Ramos, JesúsAntonio Luque-Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes
Appl Organomet Chem, 2021, 35, e6362
DOI: 10.1002/aoc.6362
Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms