Theoretical study of structure, bonding, and electronic behavior of novel sandwich complexes Os3(C6H6)n (n = 1, 2)

Abstract

The correlations between structural and electronic properties of the monolayer cluster Os₃ and sandwich complexes of Os₃(C₆H₆)_n (n = 1, 2) were studied with density functional theory. Every Os adopts η² fashion to coordinate with C₆H₆ in Os₃(C₆H₆), while every Os adopts η² and η¹ fashion to coordinate with below and above C₆H₆ rings in Os₃(C₆H₆)₂. η² fashion is σ donation and π back bond, and η¹ fashion belong to σ bond. The first binding energy between Os₃ and below C₆H₆ ring is–114.23 kJ/mol, which is weaker than the second binding energy with–174.16 kJ/mol between Os₃(C₆H₆) and above C₆H₆ ring. The reason is that the change of spin multiplicity is different, which leads the symmetry of Os₃(C₆H₆)₂ to be broken.