Dual bonding between H2O/H2S and AgCl/CuCl: Cu/Ag bond, sister bond to Au bond.
Recently, Legon et al. reported the first generation and characterization of H2O/H2S···AgCl complexes by rotational spectroscopy and proposed whether there is a silver bond analogous to the more familiar hydrogen and halogen bonds. In this study, a theoretical investigation was performed to answer this question and to deepen the nature of intermolecular interactions for H2O/H2S···M-Cl (M = Cu, Ag, and Au) complexes. NBO analyses reveal that two types of delocalization interactions coexist in these complexes. Apart from the expected σ-donation interaction, the hyperconjugation interaction between H2O/H2S and M-Cl also takes part in the bonding. On the basis of such a dual-bonding mechanism, one class of bond, termed Cu/Ag bond, was defined in this study. In addition, the topological properties at a bond critical point, binding energies, and stretching frequency shifts studied here support that Cu/Ag bond is a sister bond to Au bond put forward previously by Sadlej et al. The Cu/Ag/Au bond is partially covalent and partially electrostatic in nature. Finally, the dual-bonding mechanism of Cu/Ag/Au bond was further discussed. This dual-bonding scheme may be considered a new synergistic bonding model for coordination compounds.
College of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University , Wenhua East Road 88, Jinan, Shandong 250014, P. R. China.
Guiqiu
G
Zhang
Xingjuan
X
Zhao
Dezhan
D
Chen
D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D006862:Hydrogen Sulfide / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D018030:Silver Compounds / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D056831:Coordination Complexes; D018030:Silver Compounds; D014867:Water; D003300:Copper; C028419:cuprous chloride; C037548:silver chloride; D006862:Hydrogen Sulfide