Publications

Authors: Tongliang Zhou, Siyue Ma, Fady Nahra, Alan M.C. Obled, Albert Poater, Luigi Cavallo, Catherine S.J. Cazin, Steven P. Nolan, Michal Szostak

iScience, 2020, 23, 8, 101377

DOI: 10.1016/j.isci.2020.101377

Keywords: Catalysis, Chemical bonding, Cross-coupling reactions, Organometallics, Reaction mechanisms

Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts

Authors: Sílvia Escayola, Miquel Solà, Albert Poater

Inorganic Chemistry, 2020, 59, 13, 9374-9383

DOI: 10.1021/acs.inorgchem.0c01252

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable catalysis

Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums

Authors: Clève Dionel Mboyi, Albert Poater, Jordi Poater, Carine Duhayon, Remi Chauvin

The Journal of Organic Chemistry, 2020, 85, 11, 7452-7458

DOI: 10.1021/acs.joc.0c00847

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Catalytic Oxidation of Primary C–H Bonds in Alkanes with Bioinspired Catalysts

Authors: Valeria Dantignana, Anna Company, Miquel Costas

CHIMIA, 2020, 74, 6, 470

DOI: 10.2533/chimia.2020.470

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

Unusual Through‐Space Interactions between Oxygen Atoms that Mediate Inverse Morphochromism of an AIE Luminogen

Authors: Lucia Viglianti, Ni Xie, Herman H. Y. Sung, Alexander A. Voityuk, Nelson L. C. Leung, Yujie Tu, Clara Baldoli, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Emanuela Licandro, Lluís Blancafort, Ben Zhong Tang

Angewandte Chemie International Edition, 2020, 59, 22, 8552-8559

DOI: 10.1002/anie.201908573

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis

Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations

Authors: Abdul Rajjak Shaikh, Muhammad Ashraf, Turki AlMayef, Mohit Chawla, Albert Poater, Luigi Cavallo

Chemical Physics Letters, 2020, 745, 137239

DOI: 10.1016/j.cplett.2020.137239

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable catalysis

Sc3+-Promoted O–O Bond Cleavage of a (μ-1,2-Peroxo)diiron(III) Species Formed from an Iron(II) Precursor and O2 to Generate a Complex with an FeIV2(μ-O)2 Core

Authors: Saikat Banerjee, Apparao Draksharapu, Patrick M. Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que

Journal of the American Chemical Society, 2020, 142, 9, 4285-4297

DOI: 10.1021/jacs.9b12081

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts

Authors: Miguel Ramos, Jordi Poater, Nery Villegas‐Escobar, Martí Gimferrer, Alejandro Toro‐Labbé, Luigi Cavallo, Albert Poater

European Journal of Inorganic Chemistry, 2020, 2020, 11-12, 1123-1134

DOI: 10.1002/ejic.201901220

Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Hydrogenation of CO2, Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes

Authors: Sébastien Coufourier, Quentin Gaignard Gaillard, Jean-François Lohier, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud

ACS Catalysis, 2020, 10, 3, 2108-2116

DOI: 10.1021/acscatal.9b04340

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

Unprecedented Selectivity of Ruthenium Iodide Benzylidenes in Olefin Metathesis Reactions

Authors: Noy B. Nechmad, Ravindra Phatake, Elisa Ivry, Albert Poater, N. Gabriel Lemcoff

Angewandte Chemie International Edition, 2020, 59, 9, 3539-3543

DOI: 10.1002/anie.201914667

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

Interaction of common cocatalysts in Ziegler–Natta‐catalyzed olefin polymerization

Authors: Mehrdad Fallah, Naeimeh Bahri‐Laleh, Khadijeh Didehban, Albert Poater

Applied Organometallic Chemistry, 2020, 34, 2

DOI: 10.1002/aoc.5333

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex

Authors: Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis

Inorganic Chemistry, 2020, 59, 23, 17018-17027

DOI: 10.1021/acs.inorgchem.0c02246

Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts

Authors: Aya Saidi, Manoja K. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean‐Marie Basset

ChemCatChem, 2020, 12, 23, 6067-6075

DOI: 10.1002/cctc.202000897

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

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition

Authors: Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt

Chemistry – A European Journal, 2020, 26, 67, 15538-15548

DOI: 10.1002/chem.202003831

Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms

The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst

Authors: Jesús A. Luque-Urrutia, Miquel Solà, Albert Poater

Catalysis Today, 2020, 358, 278-283

DOI: 10.1016/j.cattod.2019.12.005

Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable catalysis

Iodane‐Guided ortho C−H Allylation

Authors: Wei W. Chen, Anton Cunillera, Dandan Chen, Sébastien Lethu, Albert López de Moragas, Jun Zhu, Miquel Solà, Ana B. Cuenca, Alexandr Shafir

Angewandte Chemie International Edition, 2020, 59, 45, 20201-20207

DOI: 10.1002/anie.202009369

Keywords: Aromaticity, Cycloaddition, Reaction mechanisms

Iron‐Catalyzed Intermolecular Functionalization of Non‐Activated Aliphatic C−H Bonds via Carbene Transfer

Authors: Mònica Rodríguez, Gemma Font, Joel Nadal‐Moradell, Alberto Hernán‐Gómez, Miquel Costas

Advanced Synthesis & Catalysis, 2020, 362, 22, 5116-5123

DOI: 10.1002/adsc.202000817

Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable catalysis

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