Theoretical study on H2Y⋯AgX (X = F, Cl, Br, I; Y = O, S) complexes: Structures, energies and bonding

The H2Y⋯AgX (X = F, Cl, Br, I; Y = O, S) complexes have been investigated by ab initio methods. All complexes are non-planar with Cs symmetry, and the AgX bond is strengthened during complexation processes. The binding energies of complexes were accurately calculated using the CCSD(T)/CBS by extrapolation method. The interaction between H2Y and AgX is weakened as X varies from F to I. The intermolecular interactions in these complexes show partial covalent character; moreover, the intermolecular interactions in H2S⋯AgX (X = F, Cl, Br, I) complexes are stronger than those in H2O⋯AgX complexes.