Towards the online computer-aided design of catalytic pockets

Authors: Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano, Luigi Cavallo

Nature Chemistry, 2019, 11, 10, 872-879

DOI: 10.1038/s41557-019-0319-5

Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites

Authors: Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas

Journal of the American Chemical Society, 2019, 141, 1, 323-333

DOI: 10.1021/jacs.8b10211

Phosphorus-Doped Graphene as a Metal-Free Material for Thermochemical Water Reforming at Unusually Mild Conditions

Authors: Josep Albero, Alfonso Vidal, Annapaola Migani, Patricia Concepción, Lluís Blancafort, Hermenegildo García

ACS Sustainable Chemistry & Engineering, 2019, 7, 1, 838-846

DOI: 10.1021/acssuschemeng.8b04462

Assessing the pKa‐Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study

Authors: Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, Kittipong Suvarnapunya, Sai V. C. Vummaleti, Sippakorn Wannakao, Luigi Cavallo, Albert Poater, Valerio D' Elia

Advanced Synthesis & Catalysis, 2019, 361, 2, 366-373

DOI: 10.1002/adsc.201801093

Aerobic C–C and C–O bond formation reactions mediated by high-valent nickel species

Authors: Sofia M. Smith, Oriol Planas, Laura Gómez, Nigam P. Rath, Xavi Ribas, Liviu M. Mirica

Chemical Science, 2019, 10, 44, 10366-10372

DOI: 10.1039/c9sc03758f

Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into (E)-alkenes

Authors: Luis Miguel Azofra, Albert Poater

Dalton Transactions, 2019, 48, 37, 14122-14127

DOI: 10.1039/c9dt03379c

Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts

Authors: Yannick D. Bidal, César A. Urbina-Blanco, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

Dalton Transactions, 2019, 48, 30, 11326-11337

DOI: 10.1039/c9dt01811e

Synthesis of well-defined yttrium-based Lewis acids by capturing a reaction intermediate and catalytic application for cycloaddition of CO2 to epoxides under atmospheric pressure

Authors: Ounjit Sodpiban, Silvano Del Gobbo, Samir Barman, Vatcharaporn Aomchad, Pinit Kidkhunthod, Samy Ould-Chikh, Albert Poater, Valerio D'Elia, Jean-Marie Basset

Catalysis Science & Technology, 2019, 9, 21, 6152-6165

DOI: 10.1039/c9cy01642b

Quantifying electronic similarities between NHC–gold(i) complexes and their isolobal imidazolium precursors

Authors: Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo

Physical Chemistry Chemical Physics, 2019, 21, 28, 15615-15622

DOI: 10.1039/c9cp02844g

Water oxidation at base metal molecular catalysts

Advances in Organometallic Chemistry, 2019, 1-52

DOI: 10.1016/bs.adomc.2019.02.003

Enzyme-like substrate-selectivity in C–H oxidation enabled by recognition

Authors: Giorgio Olivo, Giorgio Capocasa, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas

Chemical Communications, 2019, 55, 7, 917-920

DOI: 10.1039/c8cc09328h

Water oxidation catalysis with well-defined molecular iron complexes

Authors: Carla Casadevall, Alberto Bucci, Miquel Costas, Julio Lloret-Fillol

Advances in Inorganic Chemistry, 2019, 151-196

DOI: 10.1016/bs.adioch.2019.03.004

Highly enantioselective epoxidation of olefins by H2O2 catalyzed by a non-heme Fe(ii) catalyst of a chiral tetradentate ligand

Authors: Mainak Mitra, Olaf Cusso, Satish S. Bhat, Mingzhe Sun, Marco Cianfanelli, Miquel Costas, Ebbe Nordlander

Dalton Transactions, 2019, 48, 18, 6123-6131

DOI: 10.1039/c8dt04449j

Octahedral iron(iv)–tosylimido complexes exhibiting single electron-oxidation reactivity

Authors: Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, Eric J. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas

Chemical Science, 2019, 10, 41, 9513-9529

DOI: 10.1039/c9sc02526j

The Quest for Selectivity in Hydrogen Atom Transfer Based Aliphatic C–H Bond Oxygenation

Authors: Michela Milan, Michela Salamone, Miquel Costas, Massimo Bietti

Accounts of Chemical Research, 2018, 51, 9, 1984-1995

DOI: 10.1021/acs.accounts.8b00231

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

Authors: Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo

Progress in Polymer Science, 2018, 84, 89-114

DOI: 10.1016/j.progpolymsci.2018.06.005

Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study

Authors: Albert Artigas, Anna Pla‐Quintana, Agustí Lledó, Anna Roglans, Miquel Solà

Chemistry – A European Journal, 2018, 24, 42, 10561-10561

DOI: 10.1002/chem.201803107

Greening Oxidation Catalysis: Iron Catalyzed Alkene syn-Dihydroxylation with Aqueous Hydrogen Peroxide in Green Solvents

Authors: Margarida Borrell, Miquel Costas

ACS Sustainable Chemistry & Engineering, 2018, 6, 7, 8410-8416

DOI: 10.1021/acssuschemeng.8b00542

Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization

Authors: Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis

ACS Catalysis, 2018, 8, 5, 4313-4322

DOI: 10.1021/acscatal.7b03935

Aliphatic C–H Bond Oxidation with Hydrogen Peroxide Catalyzed by Manganese Complexes: Directing Selectivity through Torsional Effects

Authors: Michela Milan, Massimo Bietti, Miquel Costas

Organic Letters, 2018, 20, 9, 2720-2723

DOI: 10.1021/acs.orglett.8b00929