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2026

In-plane aromatic metallo-annulenes: bridging annulene and coordination chemistry

Authors: Miquel Solà

Science China Chemistry, 2026, 69, 1, 7-8

DOI: 10.1007/s11426-025-2910-4

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

2025

Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds

Authors: Oscar Reid Kelly, Brendan Twamley, Marcel Swart, Aidan R. McDonald

Journal of the American Chemical Society, 2025, 147, 32, 29399-29412

DOI: 10.1021/jacs.5c09511

Keywords: Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy

Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions

Authors: Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez

Applied Surface Science, 2025, 698, 163050

DOI: 10.1016/j.apsusc.2025.163050

Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

Synthesis and Characterization of Copper Complexes Featuring a Redox-Active ONO Ligand in Three Molecular Oxidation States

Authors: David D. Hebert, Ankita Puri, Daniel Ye, Allison McAninch, Amanda Chisholm, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2025, 64, 22, 11204-11218

DOI: 10.1021/acs.inorgchem.5c01578

Keywords: Homogeneous catalysis, Joint Exp-Comp, Spectroscopy, Spin states

Hexaphenyl-1,2-Diphosphonium Dication [Ph3P–PPh3]2+: Superacid, Superoxidant, or Super Reagent?

Authors: Fabian Dankert, Simon P. Muhm, Chandan Nandi, Sergi Danés, Sneha Mullassery, Petra Herbeck-Engel, Bernd Morgenstern, Robert Weiss, Pedro Salvador, Dominik Munz

Journal of the American Chemical Society, 2025, 147, 18, 15369-15376

DOI: 10.1021/jacs.5c01271

Keywords: Chemical bonding, Joint Exp-Comp, Real-space analysis

A Transient, Highly Reactive Fe(IV)═O Species Revealed Through the Interference by O2 in the Activation of Organic Peracids by [(N4Py)Fe(II)]2+

Authors: Marika Di Berto Mancini, C. Maurits de Roo, Andy S. Sardjan, Ronald Hage, Giorgio Olivo, Osvaldo Lanzalunga, Marcel Swart, Wesley R. Browne

ACS Catalysis, 2025, 15, 9, 7482-7495

DOI: 10.1021/acscatal.5c00706

Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

Generation of [(N4Py)Fe(IV)═O]2+ through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]+

Authors: Juan Chen, Andy S. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne

Inorganic Chemistry, 2025, 64, 19, 9408-9417

DOI: 10.1021/acs.inorgchem.4c05172

Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Dehydrogenative Coupling Reaction for the Synthesis of 5‐ and 6‐Heterocyclic Derivatives Catalyzed by Earth‐Abundant Metal‐Based Complexes

Authors: Nicolas Joly, Clara Mauclaire, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Asian Journal of Organic Chemistry, 2025, 14, 5

DOI: 10.1002/ajoc.202400728

Keywords: Homogeneous catalysis, Joint Exp-Comp, Sustainable catalysis

Neutral All-Metal σ-Aromaticity in a Rhombic Cluster

Authors: Pengfei Chen, Yafei Li, Jing Ma, Jun Zhu, Jin Xie, Miquel Solà, Congqing Zhu, Qin Zhu

Journal of the American Chemical Society, 2025, 147, 17, 14769-14776

DOI: 10.1021/jacs.5c03828

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

[Co3@Ge6Sn18]5–: A Giant σ-Aromatic Cluster Analogous to H3+ and Li3+

Authors: Ya-Shan Huang, Hong-Lei Xu, Wen-Juan Tian, Zi-Sheng Li, Sílvia Escayola, Miquel Solà, Alvaro Muñoz-Castro, Zhong-Ming Sun

Journal of the American Chemical Society, 2025, 147, 11, 9407-9414

DOI: 10.1021/jacs.4c16401

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Nanocages

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

Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles

Authors: Nerea Álvarez-Llorente, Anton J. Stasyuk, Alberto Diez-Varga, Sergio Ferrero, Miquel Solà, Héctor Barbero, Celedonio M. Álvarez

Organic Letters, 2025, 27, 1, 357-362

DOI: 10.1021/acs.orglett.4c04385

Keywords: Chemical bonding, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets

Authors: Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, Sadeed Bin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo

Cell Reports Physical Science, 2025, 6, 1, 102348

DOI: 10.1016/j.xcrp.2024.102348

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

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