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Results: 19

Michele Tomasini, Maria Voccia, Lucia Caporaso, Michal Szostak, Albert Poater
Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines
Chem. Sci., 2024, 15, 13405-13414
DOI: 10.1039/D4SC03873H
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics

Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater
Rhenium Alkyne Catalysis: Sterics Control the Reactivity
Inorg. Chem., 2024, 63, 5842-5851
DOI: 10.1021/acs.inorgchem.3c04235
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms

Zhaofeng Sun, Jibo Zong, Hongyuan Ren, Changsheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Zhuangzhi Shi, Hong Yan
Couple-close construction of non-classical boron cluster-phosphonium conjugates
Nat Commun, 2024, 15, ASAP-
DOI: 10.1038/s41467-024-51506-3
Keywords: Aromaticity, Chemical bonding, Cross-coupling reactions, Joint Exp-Comp, Non-covalent interactions

Torsten Beweries, MichaelR. Buchmeiser, NeilR. Champness, Miquel Costas, Anne Duhme-Klair, Jorge Echeverría, Odile Eisenstein, CalumT.J. Ferguson, JoeC. Goodall, Rafael Gramage-Doria, Matthew Gyton, Rens Ham, Sonja Herres-Pawlis, ChloeL. Johnson, Pierre Kennepohl, Bartosz Lewandowski, PimR. Linnebank, StuartA. Macgregor, KamranT. Mahmudov, Eva Meeus, Miquel Navarro, Pinkie Ntola, TatjanaN. Parac-Vogt, RobinN. Perutz, Albert Poater, DavidC. Powers, Sonja Pullen, PaulR. Raithby, JoostN.H. Reek, ThomasR. Ward, AndrewS. Weller, Helma Wennemers
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion
Faraday Discuss., 2023, 244, 96-118
DOI: 10.1039/D3FD90013D
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, CatherineS.J. Cazin, StevenP. Nolan, Michal Szostak
Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl] Catalysts: Reaction Development, Scope, and Mechanism
J. Org. Chem., 2023, 88, 10858-10868
DOI: 10.1021/acs.joc.3c00912
Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Organometallics, Reaction mechanisms

Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak
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
Org. Lett., 2022, 24, 9210-9215
DOI: 10.1021/acs.orglett.2c03717
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
1‐Decene oligomerization by new complexes bearing diamine‐diphenolates ligands: Effect of ligand structure
Appl Organomet Chem, 2021, e6227, 35
DOI: 10.1002/aoc.6227
Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz, JohnArthur Joule
Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes
Arkivoc, 2021, 2021, 138-156
DOI: 10.24820/ark.5550190.p011.451
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics

Shiyi Yang, Tongliang Zhou, Albert Poater, Luigi Cavallo, StevenP. Nolan, Michal Szostak
Suzuki–Miyaura cross-coupling of esters by selective O–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2 precatalysts: catalyst evaluation and mechanism
Catal. Sci. Technol., 2021, 11, 3189-3197
DOI: 10.1039/D1CY00312G
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Massimo C. D’Alterio, Èric Casals-Cruañas, Nikolaos V. Tzouras, Giovanni Talarico, Steven P. Nolan, Albert Poater
Mechanistic Aspects of the Palladium‐Catalyzed Suzuki‐Miyaura Cross‐Coupling Reaction
Chem. Eur. J., 2021, 27, 13481-13493
DOI: 10.1002/chem.202101880
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

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