Publications

Advanced filters

Author/s: Enter the author's full name or part of their name

Keyword: Filter by specific keyword

Clean Filters

2025

Challenges in olefin metathesis: past, present and future

Authors: Artur Brotons-Rufes, Sergio Posada-Pérez, Juan Pablo Martínez, Steven P. Nolan, Albert Poater

Coordination Chemistry Reviews, 2025, 542, 216827

DOI: 10.1016/j.ccr.2025.216827

Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Million-Fold Activation of C–H Bonds by Fluorinated Nonheme FeIV═O Complexes via Second Sphere Equatorial Substitution and Catalytic Epoxidation to Boot

Authors: Bittu Chandra, Chupeng Li, Mursaleem Ansari, Jin Xiong, Alex Lovstedt, Yisong Guo, Marcel Swart, Lawrence Que

ACS Catalysis, 2025, 15, 20, 17361-17372

DOI: 10.1021/acscatal.5c04331

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series of S = 1 FeIV═O Complexes Over the S = 2 [(TQA)FeIV═O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution

Authors: Abhishek Das, Nabhendu Pal, Jin Xiong, Victor G. Young, Yisong Guo, Marcel Swart, Lawrence Que

Journal of the American Chemical Society, 2025, 147, 1, 292-304

DOI: 10.1021/jacs.4c10120

Keywords: High-valent metal complexes, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(iii)–OOH complex to yield a formal Fe(v)O intermediate

Authors: Daniël R. Duijnstee, Marika Di Berto Mancini, C. Maurits de Roo, Duenpen Unjaroen, Moniek Tromp, Ronald Hage, Wesley R. Browne, Marcel Swart

Dalton Transactions, 2025, 54, 38, 14566-14577

DOI: 10.1039/d5dt01477h

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes

Authors: Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla-Quintana, Anton J. Stasyuk, Yoko Yamakoshi, Miquel Solà

Chemical Science, 2025, 16, 6, 2673-2681

DOI: 10.1039/d4sc05428h

Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion

Authors: Victor A. Lucas-Rosales, Miguel A. Vázquez, Gabriel Merino, Albert Poater, J. Oscar C. Jiménez-Halla

Organic Chemistry Frontiers, 2025, 12, 19, 5146-5156

DOI: 10.1039/d5qo01081k

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Sustainable catalysis

Towards the activity of twisted acyclic amides

Authors: Michele Tomasini, Lucia Caporaso, Michal Szostak, Albert Poater

RSC Advances, 2025, 15, 11, 8207-8212

DOI: 10.1039/d5ra00229j

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Predictive Chemistry, Reaction mechanisms

Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT

Authors: Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater

Dalton Transactions, 2025, 54, 4, 1655-1664

DOI: 10.1039/d4dt03182b

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

2024

Intramolecular C–H Oxidation in Iron(V)-oxo-carboxylato Species Relevant in the γ-Lactonization of Alkyl Carboxylic Acids

Authors: Andrea Álvarez-Núñez, Rudraditya Sarkar, Valeria Dantignana, Jin Xiong, Yisong Guo, Josep M. Luis, Miquel Costas, Anna Company

ACS Catalysis, 2024, 14, 18, 14183-14194

DOI: 10.1021/acscatal.4c01258

Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Regioselectivite functionalization

New halloysite-supported bio-based acidic ionic liquid as an efficient catalyst for conversion of fructose to 5-hydroxymethylfurfural: A combined experimental and computational studies

Authors: Samahe Sadjadi, Mohammad Fahimizadeh, Naeimeh Bahri-Laleh, Md Bin Yeamin, Peng Yuan, Albert Poater

Journal of Molecular Liquids, 2024, 410, 125650

DOI: 10.1016/j.molliq.2024.125650

Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects

Authors: Adrià Juvanteny, Charafa Souilah, Raquel Quintero, Carlos García-Bellido, Neus Pagès-Vilà, Teresa Corona, Pedro Salvador, Anna Company

Inorganic Chemistry, 2024, 63, 31, 14325-14334

DOI: 10.1021/acs.inorgchem.4c00360

Keywords: High-valent metal complexes, Joint Exp-Comp, Ligand design, Reaction mechanisms

Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation

Authors: C. Maurits de Roo, Andy S. Sardjan, Roy Postmus, Marcel Swart, Ronald Hage, Wesley R. Browne

ChemCatChem, 2024, 16, 11

DOI: 10.1002/cctc.202301594

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Light-Induced Reactivity Switch at O2–Activating Bioinspired Copper(I) Complexes

Authors: Donglin Diao, Anna Baidiuk, Leo Chaussy, Iago De Assis Modenez, Xavi Ribas, Marius Réglier, Vlad Martin-Diaconescu, Paola Nava, A. Jalila Simaan, Alexandre Martinez, Cédric Colomban

JACS Au, 2024, 4, 5, 1966-1974

DOI: 10.1021/jacsau.4c00184

Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Supramolecular chemistry

Synthesis of 1H-Isoindole-Containing Scaffolds Enabled by a Nitrile Trifunctionalization

Authors: Àlex Díaz-Jiménez, Roger Monreal-Corona, Miquel Solà, Albert Poater, Anna Roglans, Anna Pla-Quintana

ACS Catalysis, 2024, 14, 10, 7381-7388

DOI: 10.1021/acscatal.4c00932

Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Biocatalytic strategy for the construction of sp3-rich polycyclic compounds from directed evolution and computational modelling

Authors: David A. Vargas, Xinkun Ren, Arkajyoti Sengupta, Ledong Zhu, Satyajit Roy, Marc Garcia-Borràs, K. N. Houk, Rudi Fasan

Nature Chemistry, 2024, 16, 5, 817-826

DOI: 10.1038/s41557-023-01435-3

Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design, Reaction mechanisms

Blue‐Light Induced Iron‐Catalyzed Synthesis of γ,δ‐Unsaturated Ketones

Authors: Nicolas Joly, Alessandro Colella, Monique‐Edwige Mendy, Mbaye Diagne Mbaye, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

ChemSusChem, 2024, 17, 7

DOI: 10.1002/cssc.202301472

Keywords: Excited states, Organometallics, Reaction mechanisms, Sustainable catalysis

Catalyst and Medium Control over Rebound Pathways in Manganese-Catalyzed Methylenic C–H Bond Oxidation

Authors: Marco Galeotti, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2024, 146, 13, 8904-8914

DOI: 10.1021/jacs.3c11555

Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Regioselectivite functionalization

Unveiling the Reaction Mechanisms of the Synthesis and the Excited State Intramolecular Proton Transfer of 2‐(2′‐hydroxyphenyl)imidazo[1,2‐a]pyridine

Authors: Roger Monreal‐Corona, Anton J. Stasyuk, Miquel Solà, Anna Pla‐Quintana, Albert Poater

ChemPhysChem, 2024, 25, 8

DOI: 10.1002/cphc.202400069

Keywords: Aromaticity, Excited states, Reaction mechanisms

Rhenium Alkyne Catalysis: Sterics Control the Reactivity

Authors: Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater

Inorganic Chemistry, 2024, 63, 13, 5842-5851

DOI: 10.1021/acs.inorgchem.3c04235

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

Engineering non-haem iron enzymes for enantioselective C(sp3)–F bond formation via radical fluorine transfer

Authors: Qun Zhao, Zhenhong Chen, Jordi Soler, Xiahe Chen, Jinyan Rui, Nathan Tianlin Ji, Qinglan E. Yu, Yunfang Yang, Marc Garcia-Borràs, Xiongyi Huang

Nature Synthesis, 2024, 3, 8, 958-966

DOI: 10.1038/s44160-024-00507-7

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Reaction mechanisms

« Previous 123 4...14 Next »