Publications

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Results: 107

Benon P. Maliszewski, Tahani A. C. A. Bayrakdar, Perrine Lambert, Lama Hamdouna, Xavier Trivelli, Luigi Cavallo, Albert Poater, Marek Beliš, Olivier Lafon, Kristof Van Hecke, Dominic Ormerod, Catherine S. J. Cazin, Fady Nahra, Steven P. Nolan
Pt^II −N‐Heterocyclic Carbene Complexes in Solvent‐Free Alkene Hydrosilylation
Chemistry A European J, 2023, 29, e202301259
DOI: 10.1002/chem.202301259
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Organometallics, Reaction mechanisms

Amene Rahbar, Bruno Falcone, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Chain Walking in the AlCl₃ Catalyzed Cationic Polymerization of α‐Olefins
ChemPlusChem, 2023, 88, e202200432
DOI: 10.1002/cplu.202200432
Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Spectroscopy

Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Albert Poater
H-bonding Leading to Latent Initiators for Olefin Metathesis Polymerization
Faraday Discuss., 2023, 244, 252-268
DOI: 10.1039/D2FD00163B
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Basheer Chanbasha, Miquel Costas, Jorge Echeverría, Odile Eisenstein, Mark Greenhalgh, Pierre Kennepohl, Adam Kirrander, PimR. Linnebank, StuartA. Macgregor, KamranT. Mahmudov, Carlos Martín-Fernández, Eva Meeus, Josh Morris, RobinN. Perutz, Albert Poater, JoostN.H. Reek, Ian Rouse, Dean Toste, Cristina Trujillo, ThomasR. Ward, JuliaA. Weinstein, AndrewS. Weller
Model – state-of-the-art modelling and computational analysis of reactive sites: general discussion
Faraday Discuss., 2023, 244, 336-355
DOI: 10.1039/D3FD90015K
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Sustainable Catalysis

Torsten Beweries, MichaelR. Buchmeiser, FrancesE. Bugden, NeilR. Champness, Basheer Chanbasha, Miquel Costas, Jorge Echeverria, Odile Eisenstein, Calum Ferguson, JoeC. Goodall, Rafael Gramage-Doria, Mark Greenhalgh, Matthew Gyton, Rens Ham, Pierre Kennepohl, Bartosz Lewandowski, Wei-Chun Liu, StuartA. Macgregor, KamranT. Mahmudov, Eva Meeus, Josh Morris, Pinkie Ntola, TatjanaN. Parac-Vogt, RobinN. Perutz, Albert Poater, David Powers, Paul R. Raithby, Joost N. H. Reek, Imogen Riddell, Thomas R. Ward, Andrew S. Weller, Helma Wennemers
Make – underpinning concepts of the synthesis of systems where non-covalent interactions are important: general discussion
Faraday Discuss., 2023, 244, 434-454
DOI: 10.1039/D3FD90012F
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Non-covalent interactions, Organometallics

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

Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater
Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism
J. Org. Chem., 2023, 88, 4619–4626
DOI: 10.1021/acs.joc.3c00080
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Samahe Sadjadi, Neda Abedian-Dehaghani, MajidM. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh
Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural
Journal of Molecular Liquids, 2023, 382, 121847-
DOI: 10.1016/j.molliq.2023.121847
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Arshia Dehghani, S. Sadra Mohammad Nafari, Naeimeh Bahri-Laleh, Leila Moballegh, Samahe Sadjadi, Mehrsa Emami, Montserrat Rodríguez-Pizarro, Albert Poater
Nano-scaled halloysite-supported dicationic ionic liquids as effective additives in the production of low viscosity polyalphaolefin oils by AlCl3 co-initiator
Journal of Molecular Liquids, 2023, 391, 123373-
DOI: 10.1016/j.molliq.2023.123373
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Sustainable Catalysis