Two recent DiMoCat works highlighted by ChemistryWorld

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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.

Visit of Kamila Pruszkowska

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Kamila Pruszkowska is a PhD student supervised by Prof. Michal Cyranski in the University of Warsaw . She has been working in our group for the last six weeks working in the study of the 1,2-bis(4-methylbenzoylvinylamino)ethane and Ni (II) 1,3-bis(4-methylbenzoylvinylamino)propane Ni(II) complexes coordinated to pyridine, 4-dimethylaminopyridine, 4-metoxypyridine, N-methyloimidazole, and thiazole ligands. She has been financed by an HPC-Europa3 fellowship and during her stay in our group she has been supervised by Dr. Olga A. Stasyuk and Dr. Miquel Solà. We are very happy to have had her in our group! We hope she has enjoyed her stay!

Kamila in the center with Olga and Miquel

3 researchers from DIMOCAT among the 11 best researchers list of Universitat de Girona

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Alexander Voityuk, investigador de la UdG

The work carried by DIMOCAT research group of the Institut de Química Computacional i Catàlisi (IQCC) and Universitat de Girona (UdG) has been recognized recently with the inclusion of three researchers of DIMOCAT, Prof. Dr. Miquel Solà, Prof. Dr. Alexander Voityuk and Dr. Albert Poater, in the classification by Prof. Dr. John P. A. Ioannidis and coworkers (A standardized citation metrics author database annotated for scientific field).

https://journals.plos.org/plosbiology/article/file?id=10.1371/journal.pbio.3000384&type=printable

These 3 researchers have been included, apart from other 8 scientists from the same university, UdG, actually overall 6 from IQCC. This classification has created a publicly available database of 100,000 top world scientists, active or retired yet, that provides standardized information on citations, h-index, coauthorship-adjusted hm-index, citations to papers in different authorship positions, and a composite indicator. Separate data are shown for career-long and single-year impact. Metrics with and without self-citations and ratio of citations to citing papers are given. Scientists
are classified into 22 scientific fields and 176 subfields. Field- and subfield-specific percentiles are also provided for all scientists who have published at least five papers. Career-long data are updated to end of 2017 and to end of 2018 for comparison.

HPC-Europa3 – DiMoCat host

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This week three visitors of our group have been awarded with an HPC-Europa3 Program grant. In particular, DiMoCat will be the host of the following three visitors:

Massimo Christian D’Alterio from the University of Naples Federico II, Naples (Italy)

Gerard Pareras Niell from the  University College Cork, Cork (Ireland)

Kamila Pruszkowska from the University of Warsaw, Warsaw (Poland)

We wish all our visitors a good stay in Girona!

ChemistryWorld and Chem. Commun. Inside Front Cover highlighting the discovery of open-shell jellium aromaticity in metal clusters

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Jordi Poater from the Universitat de Barcelona (ex-DiMoCat member) together with the DiMoCat member Miquel Solà have derived a new rule for the open-shell jellium aromaticity. Some years ago, the same two authors demonstrated that spherical compounds having a same-spin half-filled last energy level with the rest of the levels being full filled are aromatic. They showed that this situation is reached for a number of electrons equal to 2N2 + 2N + 1 with S = N + ½ and proved that, among others, C60-1 with S = 11/2 or C80-5 species with S = 13/2 are aromatic fullerenes.

Now, they have extended this finding to metal clusters. 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. Poater and Solà 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 some extra stability and has aromatic character. 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. Moreover, the paper has been highlighted by Chemistry World and Chem. Commun. has dedicated the inside back cover of the issue 39 of volume 55 to this work: