|Posted on June 19, 2015 at 9:25 PM|
Our first article since I joined the Basque Country has just appeared online. The work has been carried out in close collaboration with Txema Mercero, Jesus Ugalde, Fernando Ruiperez, Xabi Lopez and Ivan Infante. The paper deals with the aromatic character of Al3- in various electronic states. Highly-accurate ab initio calculations (CASSCF) were performed in the lowest-lying singlet, triplet and quintet states. These states were found to be of significant multideterminant character, thus preventing the application of Hückel's rule or a simple molecular orbital analysis. The study of multicenter delocalization indices shed some light on the aromaticity of these species, which are found to be more aromatic than Al42- in its ground-state singlet configuration.
This communication was published in Chem. Eur. J., whose editor selected it as a very important and invited us to publish a frontispieces, including the image you find below. Should you be interested in this work do not hesitate to request a reprint.