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2021

A shared mechanistic pathway for pyridoxal phosphate–dependent arginine oxidases

Authors: Elesha R. Hoffarth, Kersti Caddell Haatveit, Eugene Kuatsjah, Gregory A. MacNeil, Simran Saroya, Charles J. Walsby, Lindsay D. Eltis, K. N. Houk, Marc Garcia-Borràs, Katherine S. Ryan

Proceedings of the National Academy of Sciences, 2021, 118, 40

DOI: 10.1073/pnas.2012591118

Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes

Authors: Sílvia Escayola, Jordi Poater, Miguel Ramos, Jesús Antonio Luque‐Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater

Applied Organometallic Chemistry, 2021, 35, 10

DOI: 10.1002/aoc.6362

Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite

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

Journal of Colloid and Interface Science, 2021, 581, 939-953

DOI: 10.1016/j.jcis.2020.08.112

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

Simultaneous screening of multiple substrates with an unspecific peroxygenase enabled modified alkane and alkene oxyfunctionalisations

Authors: Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, Martin J. Weissenborn

Catalysis Science & Technology, 2021, 11, 18, 6058-6064

DOI: 10.1039/d0cy02457k

Keywords: Catalysis, Computational chemistry, Enzyme design

Catalysis of CO2 reduction by diazapyridinophane complexes of Fe, Co, and Ni: CO2 binding triggered by combined frontier MO associations involving a SOMO

Authors: Yuto Sakaguchi, Arnau Call, Kosei Yamauchi, Ken Sakai

Dalton Transactions, 2021, 50, 44, 15983-15995

DOI: 10.1039/d1dt01877a

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

Suzuki–Miyaura cross-coupling of esters by selective O–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2precatalysts: catalyst evaluation and mechanism

Authors: Shiyi Yang, Tongliang Zhou, Albert Poater, Luigi Cavallo, Steven P. Nolan, Michal Szostak

Catalysis Science & Technology, 2021, 11, 9, 3189-3197

DOI: 10.1039/d1cy00312g

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

2020

C–F Activation for C(sp2)–C(sp3) Cross-Coupling by a Secondary Phosphine Oxide (SPO)-Nickel Complex

Authors: Valentin Müller, Debasish Ghorai, Lorena Capdevila, Antonis M. Messinis, Xavi Ribas, Lutz Ackermann

Organic Letters, 2020, 22, 17, 7034-7040

DOI: 10.1021/acs.orglett.0c02609

Keywords: Catalysis, Reaction mechanisms, Sustainable catalysis

Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization

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

Molecular Catalysis, 2020, 493, 111047

DOI: 10.1016/j.mcat.2020.111047

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

Rational Design of Bioinspired Catalysts for Selective Oxidations

Authors: Laia Vicens, Giorgio Olivo, Miquel Costas

ACS Catalysis, 2020, 10, 15, 8611-8631

DOI: 10.1021/acscatal.0c02073

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

Arene vs. Alkene Substrates in Ru‐Catalyzed Olefin Metathesis: a DFT Investigation

Authors: Albert Poater, Massimo Christian D'Alterio, Giovanni Talarico, Remi Chauvin

European Journal of Organic Chemistry, 2020, 2020, 30, 4743-4749

DOI: 10.1002/ejoc.202000725

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

[Pd(NHC)(μ-Cl)Cl]2: Versatile and Highly Reactive Complexes for Cross-Coupling Reactions that Avoid Formation of Inactive Pd(I) Off-Cycle Products

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

Predictable Selectivity in Remote C−H Oxidation of Steroids: Analysis of Substrate Binding Mode

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

Angewandte Chemie International Edition, 2020, 59, 31, 12703-12708

DOI: 10.1002/anie.202003078

Keywords: Catalysis, High-valent metal complexes, Oxidation, Predictive Chemistry, Supramolecular chemistry

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

MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition

Authors: Gerard Pareras, Davide Tiana, Albert Poater

Catalysts, 2020, 10, 6, 687

DOI: 10.3390/catal10060687

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

Site-Selective and Product Chemoselective Aliphatic C–H Bond Hydroxylation of Polyhydroxylated Substrates

Authors: Margarida Borrell, Sergio Gil-Caballero, Massimo Bietti, Miquel Costas

ACS Catalysis, 2020, 10, 8, 4702-4709

DOI: 10.1021/acscatal.9b05423

Keywords: Catalysis, Oxidation

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

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

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