Prediction and characterization of HCCH...AuX (X = OH, F, Cl, Br, CH _3, CCH, CN, and NC) complexes: A π Au-bond

摘要

In this article, we performed quantum chemical calculations to study the Au-bond in the HCCHAuX (X OH, F, Cl, Br, CH_3, CCH, CN, and NC) system. For comparison, we also investigated the HCCHAu and H _2CCH_2AuF complexes. The equilibrium geometries and infrared spectra at the MP2 level were reported. The interaction energies were calculated at the MP2 and coupled-cluster single double triple levels. The natural bond orbital results support the Dewar-Chatt-Duncanson model. Moreover, we focused on the influence of X atom on the geometries, interaction energies, and orbital interactions as well as the comparison between HCCHAuF and H _2CCH_2AuF complexes. Although the Au-bond in these complexes is electrostatic in nature, the weight of covalent nature is also important.