Entries by groupdimocat

Facile Construction of New Hybrid Conjugation via Boron Cage Extension

Aromatic polycyclic systems have been extensively utilized as structural subunits for the preparation of various functional molecules. Currently, aromatics-based polycyclic systems are predominantly generated from the extension of two-dimensional (2D) aromatic rings. In contrast, polycyclic compounds based on the extension of three-dimensional (3D) aromatics such as boron clusters are less studied. Here, we report three […]

3 DiMoCat researchers in the Stanford Ranking 2022

The Stanford Ranking, published by the editorial group Elsevier, names the top 2% of the most cited researchers in their respective disciplines that represents 195,000 researchers out of the more than 8 million researchers considered to be active worldwide. In the latest ranking update published corresponding to 2021, there are 27 members of the University […]

Extending the low-temperature operation of sodium metal batteries combining linear and cyclic ether-based electrolyte solutions

In this work, we propose specific electrolyte formulations for Na-ion batteries comprising linear and cyclic ether-based solvents and sodium trifluoromethanesulfonate salt that are thermally stable down to −150 °C and enable the formation of stable solid electrolyte interphase at low temperatures. It shows the excellent performance of Na-ion batteries at very low temperatures, essential for their application […]

Dr. Sergi Posada-Pérez, new Marie Skłodowska-Curie postdoc researcher at the Institute of Computational Chemistry and Catalysis

Starting 1st July 2022, Sergi Posada-Pérez has become a Marie Skłodowska-Curie postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group. Sergi Posada-Pérez received his BSc in Chemistry and MSc in Theoretical Chemistry from the Rovira and Virgili University. The Master thesis was carried out under the supervision of Prof. Josep Maria […]

Aromaticity rules. A comment article in Nature Chemistry

Since the formulation of the Hückel’s rule, a variety of rules have been proposed to determine if a molecule is aromatic. These allow chemists to better understand molecules and their behavior, as well as identify the formation or elimination of (anti)aromatic species in a reaction, which helps understand and predict possible outcomes. In this comment […]

Directed evolution for abiological radical-relay C(sp3)−H azidation. First Science publication of our group!

In this work, we show that it is possible to perform directed evolution guided by computational results (performed in our group) to reprogram nonheme iron enzymes to catalyze an abiological C(sp3)‒H azidation reaction through iron-catalyzed radical relay. This biocatalytic transformation uses amidyl radicals as hydrogen atom abstractors and Fe(III)‒N3 intermediates as radical trapping agents. We established […]

News @ Views article in Nature Synthesis

A paper in the News & Views section of Nature Synthesis reporting the significance of Rh-catalyzed cycloaddition reactions done by Uchiyama, Tanaka and co-workers has been written by Anna Roglans and Anna Pla-Quintana. Dr. Roglans and Dr. Pla-Quintana take advantage of their expertise in transition-metal catalysed [2+2+2] cycloaddition reactions of unsaturated substrates to summarise and […]

3-D aromaticity is not as usual as it may seem

The aromaticity of 3-D closo boranes, zintl ions, and charged fullerenes is widely accepted. On the other hand, several fully p-conjugated macrocycles with puckered or cage-type structures were recently found to exhibit aromatic character according to both experiments and computations. We examine their electronic structures and put them in relation to 3D-aromatic molecules (e.g., closo-boranes) […]

Bin Wang, visitor of the DiMoCat group

During April 2022, we have had the visit of Bin Wang, a PhD student from the group of Prof. Frank de Proft in the Vrije Universiteit Brussels. He has visited us financed by HPC-Europa3 to work with Prof. Miquel Solà and Dr. Anton Stasyuk. His research has consisted in trying to locate the regions where […]