Publications

Authors: Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak

The Journal of Organic Chemistry, 2023, 88, 15, 10858-10868

DOI: 10.1021/acs.joc.3c00912

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

C–S couplings catalyzed by Ni(II) complexes of the type [(NHC)Ni(Cp)(Br)]

Authors: Eduardo Jaimes–Romano, Hugo Valdés, Simon Hernández–Ortega, Rosa Mollfulleda, Marcel Swart, David Morales–Morales

Journal of Catalysis, 2023, 426, 247-256

DOI: 10.1016/j.jcat.2023.07.001

Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms, Spin states

2022

Buchwald–Hartwig Amination and C–S/S–H Metathesis of Aryl Sulfides by Selective C–S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Unified Mechanism for Activation of Inert C–S Bonds

Authors: Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak

Organic Letters, 2022, 24, 50, 9210-9215

DOI: 10.1021/acs.orglett.2c03717

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

Hemilabile MIC^N ligands allow oxidant-free Au(i)/Au(iii) arylation-lactonization of γ-alkenoic acids

Authors: Pau Font, Hugo Valdés, Gregorio Guisado-Barrios, Xavi Ribas

Chemical Science, 2022, 13, 32, 9351-9360

DOI: 10.1039/d2sc01966c

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

2021

Mechanistic Aspects of the Palladium‐Catalyzed Suzuki‐Miyaura Cross‐Coupling Reaction

Authors: Massimo C. D'Alterio, Èric Casals‐Cruañas, Nikolaos V. Tzouras, Giovanni Talarico, Steven P. Nolan, Albert Poater

Chemistry – A European Journal, 2021, 27, 54, 13481-13493

DOI: 10.1002/chem.202101880

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

Fundamental Basis for Implementing Oxidant‐Free Au(I)/Au(III) Catalysis

Authors: Pau Font, Xavi Ribas

European Journal of Inorganic Chemistry, 2021, 2021, 26, 2556-2569

DOI: 10.1002/ejic.202100301

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

Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene

Authors: Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh

Molecular Catalysis, 2021, 509, 111636

DOI: 10.1016/j.mcat.2021.111636

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

1‐Decene oligomerization by new complexes bearing diamine‐diphenolates ligands: Effect of ligand structure

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

Applied Organometallic Chemistry, 2021, 35, 6

DOI: 10.1002/aoc.6227

Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, 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

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

[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