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2018

Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization

Authors: Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater

Catalysts, 2018, 8, 6, 224

DOI: 10.3390/catal8060224

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

Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes

Authors: Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater

Organometallics, 2018, 37, 9, 1456-1461

DOI: 10.1021/acs.organomet.8b00102

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism

Authors: Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart, Paola Belanzoni

ACS Catalysis, 2018, 8, 4, 2944-2958

DOI: 10.1021/acscatal.7b03559

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

A Deep Cavitand Receptor Functionalized with Fe(II) and Mn(II) Aminopyridine Complexes for Bioinspired Oxidation Catalysis

Authors: Diego Vidal, Miquel Costas, Agustí Lledó

ACS Catalysis, 2018, 8, 4, 3667-3672

DOI: 10.1021/acscatal.7b04426

Keywords: Catalysis, Confined space, High-valent metal complexes, Oxidation, Supramolecular chemistry

Iron‐Catalyzed Chemoselective Reduction of α,β‐Unsaturated Ketones

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Chemistry – A European Journal, 2018, 24, 22, 5770-5774

DOI: 10.1002/chem.201800995

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

Spectroscopic and DFT Characterization of a Highly Reactive Nonheme FeV–Oxo Intermediate

Authors: Ruixi Fan, Joan Serrano-Plana, Williamson N. Oloo, Apparao Draksharapu, Estefanía Delgado-Pinar, Anna Company, Vlad Martin-Diaconescu, Margarida Borrell, Julio Lloret-Fillol, Enrique García-España, Yisong Guo, Emile L. Bominaar, Lawrence Que, Miquel Costas, Eckard Münck

Journal of the American Chemical Society, 2018, 140, 11, 3916-3928

DOI: 10.1021/jacs.7b11400

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

Ligand-Controlled Chemoselective C(acyl)–O Bond vs C(aryl)–C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2)–C(sp3) Cross-Couplings

Authors: Adisak Chatupheeraphat, Hsuan-Hung Liao, Watchara Srimontree, Lin Guo, Yury Minenkov, Albert Poater, Luigi Cavallo, Magnus Rueping

Journal of the American Chemical Society, 2018, 140, 10, 3724-3735

DOI: 10.1021/jacs.7b12865

Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Sustainable catalysis

Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups

Authors: Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2018, 140, 48, 16625-16634

DOI: 10.1021/jacs.8b08748

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Effective Tetradentate Compound Complexes against Leishmania spp. that Act on Critical Enzymatic Pathways of These Parasites

Authors: Kristína Urbanová, Inmaculada Ramírez-Macías, Rubén Martín-Escolano, María José Rosales, Olaf Cussó, Joan Serrano, Anna Company, Manuel Sánchez-Moreno, Miquel Costas, Xavi Ribas, Clotilde Marín

Molecules, 2018, 24, 1, 134

DOI: 10.3390/molecules24010134

Keywords: Catalysis, High-valent metal complexes, Metalloproteins, Oxidation

Pd immobilized on dendrimer decorated halloysite clay: Computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity

Authors: Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater

Journal of Colloid and Interface Science, 2018, 531, 421-432

DOI: 10.1016/j.jcis.2018.07.039

Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

The activity of indenylidene derivatives in olefin metathesis catalysts

Authors: Maria Voccia, Steven P Nolan, Luigi Cavallo, Albert Poater

Beilstein Journal of Organic Chemistry, 2018, 14, 2956-2963

DOI: 10.3762/bjoc.14.275

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Single‐Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3

Authors: Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean‐Marie Basset

Angewandte Chemie International Edition, 2018, 57, 48, 15812-15816

DOI: 10.1002/anie.201810409

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Uncovering the Complexity of the Simplest Atom Transfer Reaction

Authors: Miquel Costas, Massimo Bietti

Accounts of Chemical Research, 2018, 51, 11, 2601-2602

DOI: 10.1021/acs.accounts.8b00525

Keywords: Catalysis

Silver(I)-Catalyzed C–X, C–C, C–N, and C–O Cross-Couplings Using Aminoquinoline Directing Group via Elusive Aryl-Ag(III) Species

Authors: Lorena Capdevila, Erik Andris, Anamarija Briš, Màrius Tarrés, Steven Roldán-Gómez, Jana Roithová, Xavi Ribas

ACS Catalysis, 2018, 8, 11, 10430-10436

DOI: 10.1021/acscatal.8b03257

Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Spectroscopy

Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex

Authors: Raju Dey, Janet C. Mohandas, Manoja K. Samantaray, Ali Hamieh, Santosh Kavitake, Yin Chen, Edy Abou-Hamad, Luigi Cavallo, Albert Poater, Jean-Marie Basset

Catalysts, 2018, 8, 11, 507

DOI: 10.3390/catal8110507

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

H2O2 Oxidation by FeIII–OOH Intermediates and Its Effect on Catalytic Efficiency

Authors: Juan Chen, Apparao Draksharapu, Davide Angelone, Duenpen Unjaroen, Sandeep K. Padamati, Ronald Hage, Marcel Swart, Carole Duboc, Wesley R. Browne

ACS Catalysis, 2018, 8, 10, 9665-9674

DOI: 10.1021/acscatal.8b02326

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

Well-Defined Phosphine-Free Iron-Catalyzed N-Ethylation and N-Methylation of Amines with Ethanol and Methanol

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic Letters, 2018, 20, 19, 5985-5990

DOI: 10.1021/acs.orglett.8b02080

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

Model Macrocyclic Ligands for Proof‐of‐Concept Mechanistic Studies in Transition‐Metal Catalysis

Authors: Xavi Ribas, Marc Devillard

Chemistry – A European Journal, 2018, 24, 6, 1222-1230

DOI: 10.1002/chem.201704408

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

Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes

Authors: Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol

Chemical Science, 2018, 9, 9, 2609-2619

DOI: 10.1039/c7sc04328g

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable catalysis

Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid

Authors: Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald

Dalton Transactions, 2018, 47, 1, 246-250

DOI: 10.1039/c7dt03316h

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

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