The mutual noncovalent interactions based on metallophilic cluster and anions: A theoretical investigation of the molecular structure and spectroscopic properties of Host–Guest complexes

The d[Formula: see text] metallophilic host clusters [Au(NHC)2][Formula: see text] [M(CN)2][Formula: see text] [Au(NHC)2][Formula: see text](NHC [Formula: see text] N-heterocyclic carbene, [Formula: see text], Ag) with high phosphorescence are synthesized recently and their phosphorescent modulation by solvents is investigated in theory. In this paper, the guest anions (F−, Cl−, Br−, NO[Formula: see text], and BF[Formula: see text] are used to elucidate their effects on metallophilic interactions and phosphorescence of hosts, and also they served as the probes to study the recognition characters of metallophilic hosts. The calculation shows that the guest anions can mutually interact with the host clusters and further, which can modulate the metallophilic Au[Formula: see text]M distances and the phosphorescence spectra of the hosts.