title: Enhancing effect of metal coordination interaction on pnicogen bonding.
abstract: The ternary complexes ML∙∙∙PyZX2∙∙∙NH3 (ML = CuCl, CuCN, AgCN, and AuCN; Z = P, As, and Sb; X = H and F) have been investigated with quantum chemical calculations. The results showed that the existence of coordination interaction has a prominent enhancing effect on the strength of pnicogen bonding. Even in ML∙∙∙PySbH2∙∙∙NH3, ML∙∙∙PyAsF2∙∙∙NH3, and ML∙∙∙PySbF2∙∙∙NH3, the pnicogen bond varies from a purely closed-shell interaction to a partially covalent interaction. The coordination interaction results in the enlargement of the σ-hole on the pnicogen atom and thus the enhancement of pnicogen bonding. In addition, the contribution of orbital interaction is also important.
authors.affiliation: College of Material Science and Engineering, Henan Polytechnic University, Jiaozuo, 454000, People's Republic of China.
authors.forename: Qingjie
authors.initials: Q
authors.lastname: Tang
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China. liqingzhong1990@sina.com.
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Li
mesh_terms: D004583:Electrons; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D008670:Metals
keywords: Coordination interactions; Enhancement; Pnicogen bonding