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 at a hybrid DFT-HF level 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 while other anions give completely repulsive interactions. Finally, the CO2 molecule is also retained with in the trinuclear ring.

II Workshop on Chemistry of Group 11 Elements. Universidad de Barcelona, January 26th and 27th, 2017.