Trinuclear gold‐carborane cluster as a host structure

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 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 in order to evaluate energetic profiles and determine the contribution for attractive or repulsive interactions between guest and host. Several cases call our attention as a function of the energy minima. 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.
J. M. O-E. is grateful to the program “Salvador de Madariaga” of the Spanish Ministerio de Educación, Cultura y Deporte (PRX17/00488). Financial support was provided by the Spanish Ministerio de Economía y Competitividad (CTQ2015-64579-C3-1-P).