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2020

Bingel–Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerenes M@C60 (M=Ø, Li+, Na+, K+, Mg2+, Ca2+, and Cl−)

Authors: Pau Besalú‐Sala, Josep M. Luis, Miquel Solà

Chemistry – A European Journal, 2020, 26, 63, 14481-14487

DOI: 10.1002/chem.202003208

Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

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

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

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

An nπ* gated decay mediates excited-state lifetimes of isolated azaindoles

Authors: Iker Lamas, Raúl Montero, Virginia Martínez-Martínez, Asier Longarte, Lluís Blancafort

Physical Chemistry Chemical Physics, 2020, 22, 33, 18639-18645

DOI: 10.1039/d0cp02635b

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

2019

A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

Authors: Albert Artigas, Jordi Vila, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans

Organic Letters, 2019, 21, 17, 6608-6613

DOI: 10.1021/acs.orglett.9b02032

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

Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior

Authors: Wei‐Lu Ding, Xing‐Liang Peng, Gang‐Long Cui, Ze‐Sheng Li, Lluís Blancafort, Quan‐Song Li

ChemPhotoChem, 2019, 3, 9, 814-824

DOI: 10.1002/cptc.201900112

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Martin Srnec, Mònica Rodríguez, Miquel Costas, Jana Roithová

Angewandte Chemie International Edition, 2019, 58, 28, 9619-9624

DOI: 10.1002/anie.201904546

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

Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization

Authors: Òscar Torres, Martí Fernàndez, Àlex Díaz-Jiménez, Anna Pla-Quintana, Anna Roglans, Miquel Solà

Organometallics, 2019, 38, 14, 2853-2862

DOI: 10.1021/acs.organomet.9b00347

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

Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State

Authors: Albert Artigas, Israel Fernández, Miquel Solà

The Journal of Organic Chemistry, 2019, 84, 14, 9017-9024

DOI: 10.1021/acs.joc.9b00921

Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen

Authors: Alexis Lator, Quentin Gaignard Gaillard, Delphine S. Mérel, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

The Journal of Organic Chemistry, 2019, 84, 11, 6813-6829

DOI: 10.1021/acs.joc.9b00581

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

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