Are 3D and 2D aromaticies like oil and water? The case of benzocarborane derivatives and 3D/3D fusions

In this work, we show that while is it very usual to find examples of 2D/2D aromaticity and not so usual but still possible to have 3D/3D aromatic compounds, it is very difficult to generate 2D/3D aromatic systems. Such a 3D/2D aromatic combination is not possible due to the ineffective overlap between the π-MOs of the planar species and the n+1 molecular orbitals in the aromatic cage that deter an effective electronic delocalization between the two fused units.

Experimental studies were done by the group of Prof. Francesc Teixidor and Clara Viñas at Institute of Materials Science (ICMAB-CSIC) and calculations were performed in the IQTCUB institute by Prof. Jordi Poater and in the DiMoCat group by Prof. Miquel Solà.

The study was recently published in Nature Communications:

 Poater, C. Viñas, M. Solà* and F. Teixidor*.

3D and 2D aromaticies like oil and water in the case of benzocarborane derivatives.

Nature Commun., 13 (2022) 3844, DOI: 10.1038/s41467-022-31267-7. IF 17.694, Q1. Open Access.

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 Poblet and Dr. Anna Clotet and it was graded as excellent.

His PhD studies, supervised by Prof. Francesc Illas and Dr. Francesc Viñes, were focused on environmental chemistry, developing new cost-effective catalysts to convert harmful greenhouse effect gases to valuable compounds by means of ab initio computations. The most remarkable achievement of his thesis was to discover an excellent and promising catalyst for green chemistry reactions, especially for the CO2 hydrogenation reaction towards CO and methanol. During his thesis, he published 10 papers (9 of them as first author). In addition, the thesis was graded as Excellent “cum laude” and he received the extraordinary PhD mention award 2017-2018. During his Ph.D. he also did two internships (with a total duration of 6 months) in two research groups with international reputation in his research field. The first one, was in the group of Dr. José Rodriguez at Brookhaven National Laboratory, interacting first-hand with experimental partners. As a result of this internship, two peer-reviewed articles were published in JACS and Catalysis, Science & Technology (including one backcover). The second stay was in the group of Prof. Nora de Leeuw, at the Cardiff University, where he conducted a new research project about the CO2 reduction reaction on Iron/nickel sulfides, published in PCCP in 2018.

From June 2018 till June 2021, he conducted postdoctoral research in the group of Prof. Geoffroy Hautier at Université Catholique de Louvain. He carried out a research project that allowed him to underpin the mechanisms and factors that govern the water interaction with several well-known cathode materials for Li-ion rechargeable aqueous batteries by means of computational simulations.

On 1st July 2021, he joined our group as a Juan de la Cierva formación researcher. During this year in the IQCC, he has conducted research in several homogeneous organometallic catalytic processes and in the molecular structure of hybrid fullerene:perovskite crystals.

We wish him good luck and great success in his research work at DiMoCat for the next two years!