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2020

Interaction of common cocatalysts in Ziegler–Natta‐catalyzed olefin polymerization

Authors: Mehrdad Fallah, Naeimeh Bahri‐Laleh, Khadijeh Didehban, Albert Poater

Applied Organometallic Chemistry, 2020, 34, 2

DOI: 10.1002/aoc.5333

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

Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts

Authors: Aya Saidi, Manoja K. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean‐Marie Basset

ChemCatChem, 2020, 12, 23, 6067-6075

DOI: 10.1002/cctc.202000897

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

The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst

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

Catalysis Today, 2020, 358, 278-283

DOI: 10.1016/j.cattod.2019.12.005

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

Iron‐Catalyzed Intermolecular Functionalization of Non‐Activated Aliphatic C−H Bonds via Carbene Transfer

Authors: Mònica Rodríguez, Gemma Font, Joel Nadal‐Moradell, Alberto Hernán‐Gómez, Miquel Costas

Advanced Synthesis & Catalysis, 2020, 362, 22, 5116-5123

DOI: 10.1002/adsc.202000817

Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable catalysis

Bis-Phenoxo-CuII2 Complexes: Formal Aromatic Hydroxylation via Aryl-CuIII Intermediate Species

Authors: Xavi Ribas, Raül Xifra, Xavier Fontrodona

Molecules, 2020, 25, 20, 4595

DOI: 10.3390/molecules25204595

Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics, Sustainable catalysis

Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes

Authors: Martí Gimferrer, Massimo Christian D’Alterio, Giovanni Talarico, Yasunori Minami, Tamejiro Hiyama, Albert Poater

The Journal of Organic Chemistry, 2020, 85, 19, 12262-12269

DOI: 10.1021/acs.joc.0c01503

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

Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates

Authors: Valeria Dantignana, Anna Company, Miquel Costas

Israel Journal of Chemistry, 2020, 60, 10-11, 1004-1018

DOI: 10.1002/ijch.201900161

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

Enantioselective C–H Lactonization of Unactivated Methylenes Directed by Carboxylic Acids

Authors: Marco Cianfanelli, Giorgio Olivo, Michela Milan, Robertus J. M. Klein Gebbink, Xavi Ribas, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2020, 142, 3, 1584-1593

DOI: 10.1021/jacs.9b12239

Keywords: Catalysis, Oxidation, Sustainable catalysis

Do Carbon Nano‐onions Behave as Nanoscopic Faraday Cages? A Comparison of the Reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240

Authors: Jesús Antonio Luque‐Urrutia, Albert Poater, Miquel Solà

Chemistry – A European Journal, 2020, 26, 4, 804-808

DOI: 10.1002/chem.201904650

Keywords: Catalysis, Confined space, Fullerenes, Nanocages, Reaction mechanisms

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

Authors: Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Chemical Communications, 2020, 56, 81, 12146-12149

DOI: 10.1039/d0cc04995f

Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

Sequential oxidations of phenylchalcogenides by H2O2: insights into the redox behavior of selenium via DFT analysis

Authors: Marco Bortoli, Matteo Bruschi, Marcel Swart, Laura Orian

New Journal of Chemistry, 2020, 44, 17, 6724-6731

DOI: 10.1039/c9nj06449d

Keywords: Catalysis, Computational chemistry, Oxidation

Dealing with Spin States in Computational Organometallic Catalysis

Authors: Marcel Swart

Topics in Organometallic Chemistry, 2020, 191-226

DOI: 10.1007/3418_2020_49

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states

Understanding the performance of a bisphosphonate Ru water oxidation catalyst

Authors: Jesús A. Luque-Urrutia, Jayneil M. Kamdar, Douglas B. Grotjahn, Miquel Solà, Albert Poater

Dalton Transactions, 2020, 49, 40, 14052-14060

DOI: 10.1039/d0dt02253e

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

Unravelling the mechanism of cobalt-catalysed remote C–H nitration of 8-aminoquinolinamides and expansion of substrate scope towards 1-naphthylpicolinamide

Authors: Melody Chu, Oriol Planas, Anna Company, Xavi Ribas, Alex Hamilton, Christopher J. Whiteoak

Chemical Science, 2020, 11, 2, 534-542

DOI: 10.1039/c9sc05076k

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

Intertwined chemistry of hydroxyl hydrogen-bond donors, epoxides and isocyanates in the organocatalytic synthesis of oxazolidinones versus isocyanurates: rational catalytic investigation and mechanistic understanding

Authors: Prapussorn Yingcharoen, Wuttichai Natongchai, Albert Poater, Valerio D' Elia

Catalysis Science & Technology, 2020, 10, 16, 5544-5558

DOI: 10.1039/d0cy00987c

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

Coordinative chain transfer polymerization of 1-decene in the presence of a Ti-based diamine bis(phenolate) catalyst: a sustainable approach to produce low viscosity PAOs

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

Green Chemistry, 2020, 22, 14, 4617-4626

DOI: 10.1039/d0gc00439a

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

Docking of tetra-methyl zirconium to the surface of silica: a well-defined pre-catalyst for conversion of CO2 to cyclic carbonates

Authors: Walid Al Maksoud, Aya Saidi, Manoja K. Samantaray, Edy Abou-Hamad, Albert Poater, Samy Ould-Chikh, Xianrong Guo, Erjia Guan, Tao Ma, Bruce C. Gates, Jean-Marie Basset

Chemical Communications, 2020, 56, 24, 3528-3531

DOI: 10.1039/c9cc07383c

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

Buchwald–Hartwig cross-coupling of amides (transamidation) by selective N–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(allyl)Cl] precatalysts: catalyst evaluation and mechanism

Authors: Guangchen Li, Tongliang Zhou, Albert Poater, Luigi Cavallo, Steven P. Nolan, Michal Szostak

Catalysis Science & Technology, 2020, 10, 3, 710-716

DOI: 10.1039/c9cy02080b

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

Base-controlled product switch in the ruthenium-catalyzed protodecarbonylation of phthalimides: a mechanistic study

Authors: Massimo Christian D'Alterio, Yu-Chao Yuan, Christian Bruneau, Giovanni Talarico, Rafael Gramage-Doria, Albert Poater

Catalysis Science & Technology, 2020, 10, 1, 180-186

DOI: 10.1039/c9cy02047k

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

Catalytic O2 activation with synthetic models of α-ketoglutarate dependent oxygenases

Authors: Brenda N. Sánchez-Eguía, Joan Serrano-Plana, Anna Company, Miquel Costas

Chemical Communications, 2020, 56, 92, 14369-14372

DOI: 10.1039/d0cc05942k

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

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