The Chemistry A European journal features on its front cover the recently published research article “Exohedral Diels-Alder Reactivity of Endohedral Metallofullerene C36” by Prof. Sílvia Osuna and Prof. Marcel Swart of the TCBioSys group at the Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona. The Diels–Alder reactivity of the C36 fullerene and endohedral metallofullerene results in various regiospecific cycloadducts. Our DFT calculations at S12g/TZ2P indicate that the [5–5] and [6–5] bonds are most reactive. Zinc remains in the center, whereas iron and scandium move towards the upper side of the cage. The presence of iron favors the bonds close to it, but scandium favors those on the opposite side of the cage.
The corresponding paper was published recently:
A. S. Bhaskaran, D. R. del Blanco, A. Romero-Rivera, S. Osuna*, and M. Swart*
Exohedral Diels-Alder Reactivity of Endohedral Metallofullerene C36
Chemistry A European J, 2024, 30, e202401568
DOI: 10.1002/chem.202401568
Girona, November 4th, 2024
For more info: ges.iqcc@udg.edu