Cooperative effects between F … Ag bonded and X … Br (Cl) halogen-bonded interaction in BrF(ClF) … AgX … BrF(ClF) (X = F, Cl, Br) complexes: a theoretical study. (18th July 2018)

• Record Type: Journal Article
• Authors: Zheng, Baishu; Liu, Yi; Huang, Lu; Wang, Zhaoxu; Liu, Hexiu; Liu, Yuan
• Is Part Of: Molecular physics. Volume 116:Number 14(2018)
• Page Start: 1834
• Page End: 1843
• Publication Date: 2018-07-18
• Subjects: Cooperative effects -- electron density -- halogen bonds -- molecular electrostatic potential -- orbital interaction -- energy decomposition; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1459001
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : The equilibrium structures, interaction energies and binding properties of ternary BrF(ClF) … AgX … BrF(ClF)( X = F, Cl, Br) complexes and the corresponding binary systems have been studied by DFT method at the X3LYP/aug-cc-pVQZ level. Cooperative effects are probed by analysing charge transfer, electronic properties and orbital interactions when F … Ag bond and X … Br (Cl) halogen bond coexist in the same complex. The results indicate that the X … Br (Cl) halogen bond has a greater enhancing effect than the F … Ag bond does, resulting in a shorter binding distances, larger interaction energies and greater electron densities for the ternary complexes than for the corresponding binary ones. In addition, the origins of both the F … Ag bond and X … Br (Cl) halogen bond have been deduced via energy decomposition. GRAPHICAL ABSTRACT: