Cooperativity effects between regium-bonding and pnicogen-bonding interactions in ternary MF center dot center dot center dot PH3O center dot center dot center dot MF (M= Cu, Ag, Au): An ab initio study

摘要: Cooperativity effects between a regium-bonding and a pnicogen-bonding interactions in a series of MF center dot center dot center dot PH3O center dot center dot center dot MF (M = Cu, Ag, Au) ternary complexes are investigated using theoretical calculations at the MP2/aug-cc-pVTZ(-PP) level. Except for the AuF center dot center dot center dot PH3O center dot center dot center dot AuF complex, a pnicogen bond and a regium bond can coexist in each ternary complex. The calculated cooperativity energies are all negative, which demonstrates a positive cooperativity between the pnicogen- and regium-bonding interaction. For each series of ternary complexes, the effect of a regium-bonding interaction on a pnicogen bond is more pronounced than that of a pnicogen bond on a regium bond. Quantum theory of atoms in molecules (QTAIM), electron density difference (EDD) and natural bond orbital (NBO) analyses …