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2021

Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters

Authors: Michele Tomasini, Josep Duran, Sílvia Simon, Luis Miguel Azofra, Albert Poater

Molecular Catalysis, 2021, 510, 111692

DOI: 10.1016/j.mcat.2021.111692

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene

Authors: Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh

Molecular Catalysis, 2021, 509, 111636

DOI: 10.1016/j.mcat.2021.111636

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

Iron-catalyzed chemoselective hydride transfer reactions

Authors: Sébastien Coufourier, Daouda Ndiaye, Quentin Gaignard Gaillard, Léo Bettoni, Nicolas Joly, Mbaye Diagne Mbaye, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud

Tetrahedron, 2021, 90, 132187

DOI: 10.1016/j.tet.2021.132187

Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable catalysis

1‐Decene oligomerization by new complexes bearing diamine‐diphenolates ligands: Effect of ligand structure

Authors: Ahad Hanifpour, Naeimeh Bahri‐Laleh, Mehdi Nekoomanesh‐Haghighi, Albert Poater

Applied Organometallic Chemistry, 2021, 35, 6

DOI: 10.1002/aoc.6227

Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Phosphine-Free Ruthenium Complex-Catalyzed Synthesis of Mono- or Dialkylated Acyl Hydrazides via the Borrowing Hydrogen Strategy

Authors: Nicolas Joly, Léo Bettoni, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

The Journal of Organic Chemistry, 2021, 86, 9, 6813-6825

DOI: 10.1021/acs.joc.1c00654

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

Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines

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

ACS Catalysis, 2021, 11, 10, 6155-6161

DOI: 10.1021/acscatal.1c00693

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants

Authors: Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater

Journal of Industrial and Engineering Chemistry, 2021, 97, 441-451

DOI: 10.1016/j.jiec.2021.02.031

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

Electrocatalytic Water Oxidation with α-[Fe(mcp)(OTf)2] and Analogues

Authors: Silvia D’Agostini, Konstantin G. Kottrup, Carla Casadevall, Ilaria Gamba, Valeria Dantignana, Alberto Bucci, Miquel Costas, Julio Lloret-Fillol, Dennis G.H. Hetterscheid

ACS Catalysis, 2021, 11, 5, 2583-2595

DOI: 10.1021/acscatal.0c05439

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

A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions

Authors: Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt, Kallol Ray

Angewandte Chemie International Edition, 2021, 60, 12, 6752-6756

DOI: 10.1002/anie.202015896

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

General Access to Modified α‐Amino Acids by Bioinspired Stereoselective γ‐C−H Bond Lactonization

Authors: Laia Vicens, Massimo Bietti, Miquel Costas

Angewandte Chemie International Edition, 2021, 60, 9, 4740-4746

DOI: 10.1002/anie.202007899

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

Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions

Authors: Anna Roglans, Anna Pla-Quintana, Miquel Solà

Chemical Reviews, 2021, 121, 3, 1894-1979

DOI: 10.1021/acs.chemrev.0c00062

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes

Authors: Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz

Arkivoc, 2021, 2021, 3, 138-156

DOI: 10.24820/ark.5550190.p011.451

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

Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Authors: Pau Besalú-Sala, Miquel Solà, Josep M. Luis, Miquel Torrent-Sucarrat

ACS Catalysis, 2021, 11, 23, 14467-14479

DOI: 10.1021/acscatal.1c04247

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Authors: Croix J. Laconsay, Anna Pla-Quintana, Dean J. Tantillo

Organometallics, 2021, 40, 24, 4120-4132

DOI: 10.1021/acs.organomet.1c00574

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

Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C60 Fullerenes in the N‐heterocyclic Carbenes

Authors: Juan Pablo Martínez, Miquel Solà, Albert Poater

Chemistry – A European Journal, 2021, 27, 72, 18074-18083

DOI: 10.1002/chem.202100840

Keywords: Catalysis, Fullerenes, Organometallics, Predictive Chemistry, Reaction mechanisms

Review on the Use of Heavy Metal Deposits from Water Treatment Waste towards Catalytic Chemical Syntheses

Authors: Tushar Kanti Das, Albert Poater

International Journal of Molecular Sciences, 2021, 22, 24, 13383

DOI: 10.3390/ijms222413383

Keywords: Catalysis, Sustainable catalysis

Dual-function enzyme catalysis for enantioselective carbon–nitrogen bond formation

Authors: Zhen Liu, Carla Calvó-Tusell, Andrew Z. Zhou, Kai Chen, Marc Garcia-Borràs, Frances H. Arnold

Nature Chemistry, 2021, 13, 12, 1166-1172

DOI: 10.1038/s41557-021-00794-z

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

The Dual Effect of Coordinating −NH Groups and Light in the Electrochemical CO2 Reduction with Pyridylamino Co Complexes

Authors: Sergio Fernández, Santiago Cañellas, Federico Franco, Josep M. Luis, Miquel À. Pericàs, Julio Lloret‐Fillol

ChemElectroChem, 2021, 8, 23, 4456-4465

DOI: 10.1002/celc.202100859

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

Site and Enantioselective Aliphatic C−H Oxidation with Bioinspired Chiral Complexes

Authors: Miquel Costas

The Chemical Record, 2021, 21, 12, 4000-4014

DOI: 10.1002/tcr.202100227

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

Bent and Linear {CoNO}8 Entities: Structure and Bonding in a Prototypic Class of Nitrosyls

Authors: Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers

Inorganic Chemistry, 2021, 60, 21, 15980-15996

DOI: 10.1021/acs.inorgchem.1c00998

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

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