On 19th May 2021, the evaluation committee of the prizes to the best articles produced by Spanish PhD students in the area of Chemistry and Computation in 2020 were announced by the Computation and Chemistry specialized group of the Spanish Royal Society of Chemistry. To our delight, Dr. Jesús Antonio Luque Urrutia, former member of our research group, won the second prize with the paper:
Jesús Antonio Luque-Urrutia, Albert Poater, Miquel Solà
Do carbon nano-onions behave as nanoscopic Faraday cages? A comparison of the reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240
Chem. Eur. J., 2020, 26, 804-808
This paper corresponds to the last chapter of the PhD thesis defended by Dr. Luque on 26th March 2021. If you are interested you can see his defense at:
The Chemistry: A European Journal features in its FRONT COVER of issue number 57 of volume 26 the recently published article “Proving the origin of adaptive aromaticity in 16-valence-electron metallapentalenes”. The work has been carried out by Prof. Jun Zhu at the University of Xiamen and Dandan Chen, Dr. Dariusz W. Szczepanik, and Prof. Miquel Solà members of the DiMoCat group of the Institute of Computational Chemistry and Catalysis of the University of Girona. The cover is the result of the artistic inspiration of Dandan Chen. The paper has been highlighted in Chem. Eur. J. 26 (2020) 12902
The Journal of the American Chemical Society (JACS) features in its FRONT COVER the recently published article “Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes”. The work has been carried out by Prof. Francesc Teixidor, Prof. Clara Viñas, and Dr. Ines Bennour of the Institute of Materials Science of Barcelona (ICMAB-CSIC), Prof. Jordi Poater at the University of Barcelona (previous DiMoCat member) and Sílvia Escayola and Prof. Miquel Solà members of the DiMoCat group of the Institute of Computational Chemistry and Catalysis of the University of Girona. The cover is the result of the artistic inspiration of Sílvia Escayola.
We paper is also highlighted by the editor in the Spotlights on Recent JACS Publications.
You can go to the JACS website to read the abstract and the full article “Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes”.
Jordi Poater, Clara Viñas, Ines Bennour, Sílvia Escayola, Miquel Solà*, Francesc Teixidor*
J. Am. Chem. Soc. 2020, 142, 9396–9407.
Whereas the aromaticity of closo boranes is widely accepted, less is known about the aromaticity of nido boranes. This work carried out by Prof. Francesc Teixidor, Prof. Clara Viñas, and Dr. Ines Bennour of the Institute of Materials Science of Barcelona (ICMAB-CSIC), Prof. Jordi Poater at the University of Barcelona (previous DiMoCat member) and Sílvia Escayola and Prof. Miquel Solà members of the DiMoCat group of the Institute of Computational Chemistry and Catalysis of the University of Girona, experimentally shows that deboronation of m-C2B9H12 is a difficult task, whereas deboranation of o-C2B9H12 is quite easy. Moreover, it is widely known that o-C2B10H12 isomerizes to m-C2B10H12 upon heating at 400 ºC. These two facts indicate that m-C2B10H12 is more stable than o-C2B10H12. To find a reason for the different stability of these two isomers, authors have analyzed the thermodynamic stability and aromaticity of these closo carboranes and their nido counterparts. Results show that the higher thermodynamic stability of m-C2B10H12 is not related to aromaticity differences but to the location of the C atoms in the carborane structure. It is also demonstrated that the aromaticity observed in closo boranes and carboranes is also present in their nido counterparts and, consequently, authors conclude that aromaticity in boron clusters survives radical structural changes. Further, sandwich metallocenes (e.g. ferrocene) and sandwich metallacarboranes (e.g. [Co(C2B9H11)2]–) have traditionally been considered similar. In this work, it is shown that they are not. Metallacarboranes display global aromaticity, whereas metallocenes present local aromaticity in the ligands. Remarkable and unique is the double probe given by 1H- and 11B-NMR tracing the reciprocally antipodal endocyclic open face Hec and B1. These magnetic studies have permitted to correlate both nuclei and relate them to a diatropic current in the plane at the middle of the nido-[C2B9H12]–. This observation is the first and unique data that proves experimentally the existence of diatropic currents, thence aromaticity, in nido clusters and is comparable to the existence of diatropic currents in planar aromatic compounds.
Poater, J.; Viñas, C.; Bennour, I.; Escayola, S.; Solà*, M.; Teixidor*, F. Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes. J. Am. Chem. Soc., 2020, DOI: 10.1021/jacs.0c02228
Financial support: This work has been supported by the Ministerio de Economía y Competitividad (MINECO) of Spain (Projects CTQ2017-85341-P, CTQ2016-77558-R, and MDM-2017-0767) and the Generalitat de Catalunya (projects 2017SGR39 and 2017SGR348). Excellent service by the Supercomputer center of the Consorci de Serveis Universitaris de Catalunya (CSUC) is gratefully acknowledged.
Exploration and comprehension of chemical bonding is one of the central tasks in chemistry. Here, a new non‐covalent interaction, a nido‐cage···π bond, is discovered in a collaborative work between Deshuang Du and Prof. Yan from Nanjing University and Prof. Jordi Poater at the University of Barcelona (previous DiMoCat member) and Prof. Miquel Solà from the DiMoCat group of the Institute of Computational Chemistry and Catalysis of the University of Girona. The new interaction found is between the boron cluster C2B9H12‐ and several aromatic π systems. The X‐ray diffraction studies indicate that the nido‐cage···π bonding presents parallel‐displaced or T‐shaped geometries. The theoretical calculations confirms that this nido‐cage···π bond shares a similar nature to the conventional anion···π or π···π bonds found in classical aromatic ring systems. Besides, such a nido‐cage···π interaction induces variable photophysical properties such as aggregation‐induced emission and aggregation‐caused quenching in one molecule. This work offers an overall understanding towards the boron cluster‐based non‐covalent bond and opens a door to investigate its properties.
Tu, D.; Yan, H.; Poater, J.; Solà, M. “nido‐Cage···π Bond: A Non‐covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications” Angew. Chem. Int. Ed. 2020, DOI: 10.1002/anie.201915290