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) […]
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 […]
Starting 25th April 2022, Yago García Rodeja has joined the DiMoCat group as María Zambrano fellow for two years. He will be working on the aromaticity and reactivity of metalla-polycyclic aromatic hydrocarbons. Dr. García-Rodeja received his PhD in Chemistry from Complutense University of Madrid in 2018. During his PhD, he worked with Prof. Israel Fernández […]
The Back Cover of issue number 8 of volume 87 refers to the recently published article “Successive Diels-Alder cycloadditions of cyclopentadiene to [10]CPP⊃C60”. The work has been carried out by Gerard Pareras, Sílvia Simon, Albert Poater and Miquel Solà, all (excepte Gerard) members of the DiMoCat group of the Institute of Computational Chemistry and Catalysis of the University […]
Researchers of the DIMOCAT research group and undergraduate students doing their TFGs in the group has visited today the HIPRA pharmaceutical company in Amer, Girona. The group was received by the group’s ex-doctoral student, Dr. Oscar Torres, who now works for the company. It was a really interesting experience.
From 10 to 28 January, Prof. Slavko Radenković from the University of Kragujevac visited our research group to work with Prof. Miquel Solà. His research consisted in the determination of whether Baird’s rule is obeyed in boron clusters and on the aromaticity and singlet-triplet energy gap of metalla-acenes. It was a pleasure to have Slavko […]
XRE4S is a multidisciplinary and transversal ecosystem that gathers the expertise in the energy field on the main universities and research centers in Catalonia. The main goal is to promote the technology transfer and valorisation of energy technologies to industry and society. Actually, XRE4S involves 39 research groups in 14 academia centers with more than […]
On 12th January 2022, Prof. Dr. Oscar Jiménez-Halla of the University of Guanajuato has been promoted to the highest research level in Mexico, the so-called “Investigador Nacional Nivel III”, for his leadership in the academic community of the country, as well as for his participation in the formation of the scientific community. Congratulations Oscar! We are […]
Carboranes are boron–carbon clusters with important applications in fields of materials, catalysis, pharmaceuticals, etc. However, the non-covalent interactions that could determine the solid-state structures and properties of such boron clusters have been rarely investigated. Herein, inspired by the coordinate bond in metallacarborane or ferrocene, the boron cluster-based non-covalent interaction (denoted as cage–···cage– interaction) between two […]