Abstract

In this work, we explore, using high-level calculations, the ability of BH4+ 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 H2 fragment. Thus, although BH4Rn+ exhibits a strong covalent bond, it tends to dissociate at room temperature into BH2Rn++H2. © 2022 Wiley-VCH GmbH.