BeXY、MgXY(X、Y=F、Cl、Br)与ClF_(3)和ClOF_(3)形成复合物的理论研究

Theoretical study on the adducts of BeXY,MgXY( X,Y = F,Cl,Br) and ClF_(3),ClOF_(3)

与卤素原子相比,超卤素表现出电负性更大、结构更丰富、性质更新颖等更加丰富的特征.本文以碱土金属Be、Mg的卤化物Be XY、MgXY(X、Y=F、Cl、Br)为母体,分别与卤素氟化物ClF_(3)、ClOF_(3)形成的复合物为研究对象,设计了12种配合物.采用密度泛函理论研究了这些化合物的结构、垂直电离能(VDE)、绝热电离能(ADE)等性质.研究发现,配合物中存在超卤素阴离子,所表现出来的性质远远优于常见的超卤素阴离子,因此,此类化合物具有很好的应用前景.

Compared with halogen atoms,superhalogens have more electronegativity,richer structure,and more abundant properties.In this paper,the complexes of alkali earth metal beryllium,magnesium halide BeXY,MgXY(X,Y = fluorine,chlorine,bromine) as the matrix,and the combinations of halogen fluoride ClF_(3) and ClOF_(3) were used as research objects,and 12 kinds of complexes were designed.The structures,vertical ionization energies(VDEs),adiabatic ionization energies(ADEs) and other properties of these compounds were studied using density functional theory.It has been found that there are the superhalogen anions in the complexes,which are far superior to the common superhalogen anions.Therefore,such compounds have good application prospects.