Two new PhD students in the DiMoCat group

We have recently incorporated two new PhD students in our group with two cotutelle agreements.

First, Daniel Eduardo Trujillo that will perform a theoretical study of the electronic structure and reaction mechanisms of reactions of multiple-bound boron compounds that can activate C-C and C-H bonds. Daniel will be supervised by J. Oscar C. Jimenez-Halla and Gerardo Gonzalez in the University of Guanajauto (Mexico) and Miquel Solà in the University of Girona.

A photo of Daniel E. Trujillo

Second, Dandan Chen that will be working in the study of aromatic species with special emphasis in metalloaromatic species in excited states. Dandan will be supervised by Jun Zhu in Xiamen University (China) and Miquel Solà in the University of Girona.


A photo of Dandan Chen

We wish Daniel and Dandan a great success with their PhD research!

Two recent DiMoCat works highlighted by ChemistryWorld

ChemistryWorld has recently highlighted two works of our group:

The jellium model assumes a uniform distribution of positive charge corresponding to the cluster atomic nuclei and their innermost electrons in which the interacting valence electrons move. The energy levels of valence electrons for such a model are 1S21P61D102S21F142P61G182D103S2…, where S, P, D, F, and G letters denote the angular momentum and numbers 1, 2, 3 indicate the radial nodes. The abundance found in experimental mass spectra of alkali, alkaline earth metals, and gold clusters of 2, 8, 18, 20, 34, 40… atoms are justified taken into account that these numbers correspond to closed-shell electronic structures in the jellium model. We have proven that if the last energy level of valence electrons for the jellium model is half-filled with same-spin electrons, the system has also an aromatic character that provides extra stability. This situation is reached for the magic numbers of valence electrons of 1 (S =1/2), 5 (S = 3/2), 13 (S = 5/2), 19 (S = 1/2), 27 (S = 7/2), 37 (S = 3/2), 49 (S = 9/2)… This new set of magic numbers may become a powerful tool for researchers who work in the quest for stable single high-spin molecules for their use as single-molecule based magnets. The paper has been published in Chem. Commun. and can be found in the following link Chem. Commun., 55 (2019) 5559-5562.

In this recent Chem. Commun. paper, we have proved that C18 (a cycle of 18 carbon atoms connected with alternating single and triple bonds) it is an electron acceptor of similar characteristics as C60. C18  when coupled with a range of donor molecules can readily accept electrons. Electron acceptors are important components in molecular electronic devices and solar cells, and, therefore, C18 is added to the list of organic electron acceptors that can be potentially useful in photovoltaics.