Abstract
This work encompasses a comprehensive study of host–guest interactions between cyclic trimer metal–carborane [Au3(1,2‐C2B10H10)3]3– and several guest species such as cations (H+, Li+, Be2+, Hg2+), anions (F–, H–, Cl–, Br–, I–, HCC–), and neutral molecules (H2, CO2, I2, HCCH, N2). A computational study has been carried out to evaluate energetic profiles and determine the contribution of attractive or repulsive interactions between guest and host. The energy minima obtained call our attention to several cases. For instance, all above cations form stable minima as guest complexes with the three gold atoms of the host. Unexpectedly, pyramidal H– or F– species are obtained as energy minima, while other anions give completely repulsive interactions. Finally, the CO2 molecule is also trapped inside the trinuclear ring.
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