The oxidation of triphenylphosphine by perfluorinated phenaziniumF aluminate in difluorobenzene affords hexaaryl-1,2-diphosphonium dialuminate 1. Dication 12+ is valence isoelectronic with elusive hexaphenylethane, where instead the formation of a mixture of the trityl radical and Gomberg’s dimer is favored. Quantum-chemical calculations in combination with Raman/IR spectroscopies rationalize the stability of the P–P bonded dimer in 12+ and suggest, akin to the halogens,
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In the Big Data era, a change of paradigm in the use of molecular dynamics is required. Trajectories should be stored under FAIR (findable, accessible, interoperable and reusable) requirements to favor its reuse by the community under an open science paradigm. This work is the result of a collaborative effort among several researchers, more thna
This week the Real Sociedad Española de Química (RSEQ) announced that Prof. Miquel Solà, full professor at the Institut de Química Computacional i Catàlisi (IQCC) of the UdG, received the 2025 RSEQ Medal, the highest institutional distinction given by the RSEQ in recognition of his outstanding scientific career, his pivotal contribution to the growth and consolidation of Theoretical and Computational Chemistry in Spain,
IQCC-UdG and Chemotargets join forces to give a second life to forgotten molecules in the laboratory
The aim of the agreement is to analyze the molecules synthesized by IQCC researchers over the past three decades to determine whether they may have therapeutic properties. Some of the molecules that have been sitting for years in drawers and on shelves in the chemistry labs at the University of Girona (UdG) may become the
Aromaticity is a cornerstone concept in chemistry, playing a crucial role in understanding molecular stability and reactivity. Traditionally, aromaticity has been primarily associated with cyclic planar conjugated organic molecules composed solely of carbon, but it has recently expanded to include metal-containing systems. However, metal-only aromatics remain extremely scarce. Here, we present the first neutral all-metal
Every year in April since 2014 is organizing the Ciència en equip. It is a science fair mainly led by secondary school students from various institutes in the Girona region, aimed at the general public. This year, 5th of April 2025, the Ciència en Equip took place in Girona. The event started at 10 am until 2 pm at Pati de
Molecules with nitrogen–nitrogen (N–N) bonds include diverse specialized metabolites from nature, but little is known about the underlying enzymatic mechanisms that have evolved for N–N bond formation. To directly form a single N(sp3)–N(sp3) bond, enzymes must reverse the typical nucleophilicity of one nitrogen. Here we report the structure of PipS, a haem-dependent enzyme that catalyses
On 25th of April will be the defense of the doctoral thesis of Gibu George, titled “Computational study and design of materials for photovoltaic applications”, supervised by Prof. Miquel Solà and Dr. Anton Stasyuk from IQCC. The jury members will be Prof. Dr. Michal K. Cyranski (Univ. Warsaw), Prof. Dr. Araceli González (Univ. Granada) and Dr. Ferran Feixas (Univ. Girona). Place: Aula
On 24th of April will be the defense of the doctoral thesis of Michele Tomasini, titled “DFT calculation towards predictive organo/organometallic chemistry”, supervised by Dr. Lucia Caporaso , Dr. Laura Falivene and Dr. Albert Poater from IQCC. The jury members will be Dr. Rinaldo Poli (ENSIACET, CNRS-Toulouse), Dr. Xavier Sala (Universitat Autònoma de Barcelona) and Dr. Marta Planas (Universitat de Girona). Place:
The ChemCatChem journal features on its front cover of the March 2025 issue the research article “Unveiling the Catalytic Activity of Nickel(II) Complexes of Pentadentate Ligands in Aromatic Oxidations” by Sethuraman Muthuramalingam and Prof. Miquel Costas in collaboration with Dr. Prabha Vadivelu and Dr. Muniyandi Sankaralingam group. The Cover Feature depicts the hydroxylation of benzene to phenol in the