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2018

Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes

Authors: Juan Pablo Martínez, María Vizuete, Luis M. Arellano, Albert Poater, F. Matthias Bickelhaupt, Fernando Langa, Miquel Solà

Nanoscale, 2018, 10, 31, 15078-15089

DOI: 10.1039/c8nr03480j

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics

Insights into mechanism and selectivity in ruthenium(ii)-catalysed ortho-arylation reactions directed by Lewis basic groups

Authors: Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson

Catalysis Science & Technology, 2018, 8, 12, 3174-3182

DOI: 10.1039/c8cy00592c

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Current Mechanistic Understanding of Cobalt-Catalyzed C–H Functionalization

Authors: Oriol Planas, Paula G. Chirila, Christopher J. Whiteoak, Xavi Ribas

Advances in Organometallic Chemistry, 2018, 209-282

DOI: 10.1016/bs.adomc.2018.02.002

Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Sustainable catalysis

Mechanistic insights into the SN2-type reactivity of aryl-Co(iii) masked-carbenes for C–C bond forming transformations

Authors: O. Planas, S. Roldán-Gómez, V. Martin-Diaconescu, J. M. Luis, A. Company, X. Ribas

Chemical Science, 2018, 9, 26, 5736-5746

DOI: 10.1039/c8sc00851e

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Cyclometalated gold(iii) complexes: noticeable differences between (N,C) and (P,C) ligands in migratory insertion

Authors: Jordi Serra, Pau Font, E. Daiann Sosa Carrizo, Sonia Mallet-Ladeira, Stéphane Massou, Teodor Parella, Karinne Miqueu, Abderrahmane Amgoune, Xavi Ribas, Didier Bourissou

Chemical Science, 2018, 9, 16, 3932-3940

DOI: 10.1039/c7sc04899h

Keywords: Catalysis, Cross-coupling reactions, Organometallics

Au(i)-Catalyzed hydroarylation of alkenes with N,N-dialkylanilines: a dual gold catalysis concept

Authors: Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont

Catalysis Science & Technology, 2018, 8, 24, 6486-6492

DOI: 10.1039/c8cy01309h

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Authors: Robert Zaleśny, Miroslav Medved’, Robert W. Góra, Heribert Reis, Josep M. Luis

Physical Chemistry Chemical Physics, 2018, 20, 30, 19841-19849

DOI: 10.1039/c8cp02967a

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Biologically inspired oxidation catalysis using metallopeptides

Authors: Laia Vicens, Miquel Costas

Dalton Transactions, 2018, 47, 6, 1755-1763

DOI: 10.1039/c7dt03657d

Keywords: Catalysis, High-valent metal complexes, Oxidation, Supramolecular chemistry, Sustainable catalysis

Enantioselective aliphatic C–H bond oxidation catalyzed by bioinspired complexes

Authors: Michela Milan, Massimo Bietti, Miquel Costas

Chemical Communications, 2018, 54, 69, 9559-9570

DOI: 10.1039/c8cc03165g

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

2017

Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido Complex

Authors: Sandeep K. Padamati, Davide Angelone, Apparao Draksharapu, Gloria Primi, David J. Martin, Moniek Tromp, Marcel Swart, Wesley R. Browne

Journal of the American Chemical Society, 2017, 139, 25, 8718-8724

DOI: 10.1021/jacs.7b04158

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application

Authors: Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean‐François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean‐Luc Renaud

ChemCatChem, 2017, 9, 23, 4410-4416

DOI: 10.1002/cctc.201701241

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable catalysis

The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts

Authors: Jesús A. Luque-Urrutia, Albert Poater

Inorganic Chemistry, 2017, 56, 23, 14383-14387

DOI: 10.1021/acs.inorgchem.7b02630

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

Chemoselective Aliphatic C–H Bond Oxidation Enabled by Polarity Reversal

Authors: Valeria Dantignana, Michela Milan, Olaf Cussó, Anna Company, Massimo Bietti, Miquel Costas

ACS Central Science, 2017, 3, 12, 1350-1358

DOI: 10.1021/acscentsci.7b00532

Keywords: Catalysis, Oxidation, Sustainable catalysis

Supramolecular Recognition Allows Remote, Site‐Selective C−H Oxidation of Methylenic Sites in Linear Amines

Authors: Giorgio Olivo, Giulio Farinelli, Alessia Barbieri, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas

Angewandte Chemie International Edition, 2017, 56, 51, 16347-16351

DOI: 10.1002/anie.201709280

Keywords: Catalysis, High-valent metal complexes, Oxidation, Supramolecular chemistry, Sustainable catalysis

In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co

Authors: Jesús Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater

Catalysts, 2017, 7, 12, 389

DOI: 10.3390/catal7120389

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable catalysis

Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity

Authors: Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna

ACS Catalysis, 2017, 7, 12, 8524-8532

DOI: 10.1021/acscatal.7b02954

Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable catalysis

Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand

Authors: Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

ACS Catalysis, 2017, 7, 12, 8176-8183

DOI: 10.1021/acscatal.7b02737

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

Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights

Authors: Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V.C. Vummaleti, Luigi Cavallo, Albert Poater, Valerio D’Elia

Molecular Catalysis, 2017, 443, 280-285

DOI: 10.1016/j.mcat.2017.10.023

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

A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocyclic Ligand

Authors: Inés Monte Pérez, Xenia Engelmann, Yong‐Min Lee, Mi Yoo, Elumalai Kumaran, Erik R. Farquhar, Eckhard Bill, Jason England, Wonwoo Nam, Marcel Swart, Kallol Ray

Angewandte Chemie International Edition, 2017, 56, 46, 14384-14388

DOI: 10.1002/anie.201707872

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications

Authors: Lorenzo Piola, José A. Fernández-Salas, Fady Nahra, Albert Poater, Luigi Cavallo, Steven P. Nolan

Molecular Catalysis, 2017, 440, 184-189

DOI: 10.1016/j.mcat.2017.06.021

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

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