title: Density functional study of closed-shell attraction on X(ML)3 + (X = O, S, Se; M = Au, Ag, Cu) systems.
abstract: With the help of quantum mechanical calculations, we have examined the series of central system X(ML)(3) (+)(X = O, S, Se; M = Au, Ag, Cu). Using a scalar-relativistic density functional approach, we studied the geometry structures, Mulliken populations and charges of the systems. Structure parameters of the experimental systems are reproduced well with Xalpha method. The metallophilic interaction energy is analyzed and decomposed. For the systems with different central atoms and different metal atoms, the nature of the metallophilic attraction interaction is analyzed.
authors.affiliation: School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai, 200240, China.
authors.forename: Hua
authors.initials: H
authors.lastname: Fang
authors.forename: Shu-Guang
authors.initials: SG
authors.lastname: Wang
mesh_terms: D002621:Chemistry / Q000379:methods; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D004583:Electrons; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D010100:Oxygen / Q000737:chemistry*; D012643:Selenium / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*; D013455:Sulfur / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D012834:Silver; D013455:Sulfur; D006046:Gold; D003300:Copper; D012643:Selenium; D010100:Oxygen