We will discuss the combined experimental and theoretical studies of the electronic properties of dodecaborates anions, ([B12X11]- or [B12X12]2-, with X=F, Cl, Br, I or CN).<br/>Insight on the peculiar properties of the electron density of these dianions will come from the comparison of Photoelectron spectroscopy (PES) experiments and quantum chemistry methods.<br/>We will  also describe the unusual binding properties of  these anion with small molecules, by comparing the accuracy of Density-Functional Theory and wave-functions based methods (MP2 and Coupled-Cluster).

How can quantum chemistry help experiment to tackle the complex properties of dodecaborates anions?

256th National Meeting (2018)

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