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2021

Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines

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

ACS Catalysis, 2021, 11, 10, 6155-6161

DOI: 10.1021/acscatal.1c00693

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Well-Defined Aryl-FeII Complexes in Cross-Coupling and C–H Activation Processes

Authors: Carla Magallón, Oriol Planas, Steven Roldán-Gómez, Josep M. Luis, Anna Company, Xavi Ribas

Organometallics, 2021, 40, 9, 1195-1200

DOI: 10.1021/acs.organomet.1c00100

Keywords: Organometallics, Reaction mechanisms, Sustainable catalysis

Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization

Authors: Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà, Albert Poater

Theoretical Chemistry Accounts, 2021, 140, 5

DOI: 10.1007/s00214-021-02747-8

Keywords: Aromaticity, High-valent metal complexes, Organometallics, Reaction mechanisms

Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants

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

Journal of Industrial and Engineering Chemistry, 2021, 97, 441-451

DOI: 10.1016/j.jiec.2021.02.031

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable catalysis

Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions

Authors: Anna Roglans, Anna Pla-Quintana, Miquel Solà

Chemical Reviews, 2021, 121, 3, 1894-1979

DOI: 10.1021/acs.chemrev.0c00062

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes

Authors: Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz

Arkivoc, 2021, 2021, 3, 138-156

DOI: 10.24820/ark.5550190.p011.451

Keywords: Catalysis, Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics

Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Authors: Croix J. Laconsay, Anna Pla-Quintana, Dean J. Tantillo

Organometallics, 2021, 40, 24, 4120-4132

DOI: 10.1021/acs.organomet.1c00574

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

Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C60 Fullerenes in the N‐heterocyclic Carbenes

Authors: Juan Pablo Martínez, Miquel Solà, Albert Poater

Chemistry – A European Journal, 2021, 27, 72, 18074-18083

DOI: 10.1002/chem.202100840

Keywords: Catalysis, Fullerenes, Organometallics, Predictive Chemistry, Reaction mechanisms

The Dual Effect of Coordinating −NH Groups and Light in the Electrochemical CO2 Reduction with Pyridylamino Co Complexes

Authors: Sergio Fernández, Santiago Cañellas, Federico Franco, Josep M. Luis, Miquel À. Pericàs, Julio Lloret‐Fillol

ChemElectroChem, 2021, 8, 23, 4456-4465

DOI: 10.1002/celc.202100859

Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms

Bent and Linear {CoNO}8 Entities: Structure and Bonding in a Prototypic Class of Nitrosyls

Authors: Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers

Inorganic Chemistry, 2021, 60, 21, 15980-15996

DOI: 10.1021/acs.inorgchem.1c00998

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

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

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

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

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

Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes

Authors: Jordi Poater, Clara Viñas, Ines Bennour, Sílvia Escayola, Miquel Solà, Francesc Teixidor

Journal of the American Chemical Society, 2020, 142, 20, 9396-9407

DOI: 10.1021/jacs.0c02228

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Nanocages, Organometallics

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

Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts

Authors: Miguel Ramos, Jordi Poater, Nery Villegas‐Escobar, Martí Gimferrer, Alejandro Toro‐Labbé, Luigi Cavallo, Albert Poater

European Journal of Inorganic Chemistry, 2020, 2020, 11-12, 1123-1134

DOI: 10.1002/ejic.201901220

Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

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