BH 4 Ng + (Ar-Rn): Viable Compounds with a B-Ng Covalent Bond.

In this work, we explore, using high-level calculations, the ability of BH 4 + to interact with noble gases. The He system is energetically unstable, while the Ne system could only be observed at cryogenic temperatures. In the case of the Ar, Kr and Xe systems, all are energetically stable, even at room temperature. The different chemical bond descriptors reveal a covalent character between B and the noble gas from Ar to Rn. However, this interaction gradually weakens the multicentric bond between the boron atom and the H 2 fragment. Thus, although BH 4 Rn + exhibits a strong covalent bond, it tends to dissociate at room temperature into BH 2 Rn + +H 2 .