Publications

Authors: Amirhossein Ghavampoor, Naeimeh Bahri-Laleh, Samahe Sadjadi, Mehdi Nekoomanesh, Amir Vahid, Josep Duran, Maciej Spiegel, Albert Poater

Journal of Molecular Liquids, 2024, 412, 125814

DOI: 10.1016/j.molliq.2024.125814

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Organometallics

Ring Opening Polymerization of Six- and Eight-Membered Racemic Cyclic Esters for Biodegradable Materials

Authors: Andrea Grillo, Yolanda Rusconi, Massimo Christian D'Alterio, Claudio De Rosa, Giovanni Talarico, Albert Poater

International Journal of Molecular Sciences, 2024, 25, 3, 1647

DOI: 10.3390/ijms25031647

Keywords: Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

The metal role on the activity and stereoselectivity of ring opening polymerization of racemic lactide promoted by Salen catalysts

Authors: Yolanda Rusconi, Massimo Christian D'Alterio, Andrea Grillo, Albert Poater, Claudio De Rosa, Giovanni Talarico

Polymer, 2024, 292, 126639

DOI: 10.1016/j.polymer.2023.126639

Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Ziegler-Natta catalyst particle size control in propylene/α-olefin (co)polymerizations

Authors: Arash Shams, Fereshteh Karkhaneh, Mehrsa Emami, HamidReza Teimoury, Hossein Ali Khonakdar, Àngel Oliveras, Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater, Naeimeh Bahri-Laleh

Molecular Catalysis, 2024, 553, 113748

DOI: 10.1016/j.mcat.2023.113748

Keywords: Organometallics, Regioselectivite functionalization, Sustainable catalysis

Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates

Authors: Àlex Díaz-Jiménez, Anna Roglans, Miquel Solà, Anna Pla-Quintana

Organic Chemistry Frontiers, 2024, 11, 13, 3655-3662

DOI: 10.1039/d4qo00378k

Keywords: Cycloaddition, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Reaction mechanisms

CCC-NHC Au(iii) pincer complexes as a reliable platform for isolating elusive species

Authors: Hugo Valdés, Nora Alpuente, Pedro Salvador, A. Stephen K. Hashmi, Xavi Ribas

Chemical Science, 2024, 15, 42, 17618-17628

DOI: 10.1039/d4sc02999b

Keywords: Homogeneous catalysis, Organometallics

Iron-catalyzed synthesis of substituted 3-arylquinolin-2(1H)-ones via an intramolecular dehydrogenative coupling of amido-alcohols

Authors: Léo Bettoni, Nicolas Joly, Inès Mendas, Matteo Maria Moscogiuri, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic & Biomolecular Chemistry, 2024, 22, 34, 6933-6940

DOI: 10.1039/d4ob00649f

Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms, Sustainable catalysis

Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines

Authors: Michele Tomasini, Maria Voccia, Lucia Caporaso, Michal Szostak, Albert Poater

Chemical Science, 2024, 15, 33, 13405-13414

DOI: 10.1039/d4sc03873h

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics

2023

Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl2] Catalysts: Reaction Development, Scope, and Mechanism

Authors: Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak

The Journal of Organic Chemistry, 2023, 88, 15, 10858-10868

DOI: 10.1021/acs.joc.3c00912

Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Organometallics, Reaction mechanisms

Decoding the CO2 Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications

Authors: Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol

ACS Catalysis, 2023, 13, 15, 10375-10385

DOI: 10.1021/acscatal.3c01430

Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Sustainable catalysis

Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst

Authors: Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater

Molecular Catalysis, 2023, 547, 113403

DOI: 10.1016/j.mcat.2023.113403

Keywords: Computational chemistry, Non-covalent interactions, Organometallics, Predictive Chemistry, Reaction mechanisms

On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

Authors: Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà

Nature Communications, 2023, 14, 1

DOI: 10.1038/s41467-023-39498-y

Keywords: Chemical bonding, Non-covalent interactions, Organometallics

PtII−N‐Heterocyclic Carbene Complexes in Solvent‐Free Alkene Hydrosilylation

Authors: Benon P. Maliszewski, Tahani A. C. A. Bayrakdar, Perrine Lambert, Lama Hamdouna, Xavier Trivelli, Luigi Cavallo, Albert Poater, Marek Beliš, Olivier Lafon, Kristof Van Hecke, Dominic Ormerod, Catherine S. J. Cazin, Fady Nahra, Steven P. Nolan

Chemistry – A European Journal, 2023, 29, 40

DOI: 10.1002/chem.202301259

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Organometallics, Reaction mechanisms

Connectivity Defects in Metallo-Supramolecular Polymer Networks at Different Self-Sorting Regimes

Authors: Mostafa Ahmadi, Lucas Löser, Gerard Pareras, Albert Poater, Kay Saalwächter, Sebastian Seiffert

Chemistry of Materials, 2023, 35, 10, 4026-4037

DOI: 10.1021/acs.chemmater.3c00360

Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Organometallics, Predictive Chemistry

A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand

Authors: Juliane Heitkämper, Sergio Posada‐Pérez, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater

Chemistry – A European Journal, 2023, 29, 28

DOI: 10.1002/chem.202300193

Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Novel NHC-Based Au(I) Complexes as Precursors of Highly Pure Au(0) Nuggets under Oxidative Conditions

Authors: Pau Font, Nikolaos V. Tzouras, Argyro T. Papastavrou, Georgios C. Vougioukalakis, Xavi Ribas

Molecules, 2023, 28, 5, 2302

DOI: 10.3390/molecules28052302

Keywords: Catalysis, High-valent metal complexes, Organometallics, Reaction mechanisms

Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling

Authors: Jesús Antonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater

Inorganics, 2023, 11, 2, 88

DOI: 10.3390/inorganics11020088

Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

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