title: The X∙∙∙Au interactions in the CF₃X (X = Cl, Br)∙∙∙Au(n) (n = 2, 3, and 4) complexes.
abstract: I have performed quantum chemical calculations for the CF₃X (X = Cl, Br)∙∙∙Au(n) (n = 2, 3, and 4) complexes at M05-2X/aug-cc-pVDZ(PP) level. Two types of optimized structures were obtained. Type I complexes are stabilized by the coordination force between the negative electrostatic potential of halogen atom and the gold atom, and type II complexes contain halogen bonds formed between the σ-hole of the halogen atoms and the negative electrostatic potential of Aun. Results of the interaction energy indicate that type I complexes are more stable than type II complexes. AIM analysis reveals that type II complexes are a closed shell interaction and there is a partially covalent nature for type I complexes.
authors.affiliation: Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People's Republic of China, qzhaochem02@gmail.com.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Zhao
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D055672:Static Electricity; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D056831:Coordination Complexes; D006219:Halogens; D006046:Gold