title: B2(BO)6 0/- and B 2(BS) 6 0/- doubly bridged structures containing BO or BS as ligands.
abstract: The investigation on the geometrical and electronic properties of B(2)(BO)(6) (0/-) and B(2)(BS)(6) (0/-) has been performed by density functional theory (DFT) using the B3LYP and BP86 methods. The chemical bonding in B(2)A(6) (A = H, BO, and BS) series is elucidated through the recently developed adaptive natural density partitioning (AdNDP). D(2h) B(2)(BO)(6) and B(2)(BS)(6) were found to possess two bridging η (2)-BO or η (2)-BS groups, as well as four terminal BO or BS groups that are analogs of diborane B(2)H(6). D(2)h B(2)(BO)(6) (-) and B(2)(BS)(6) (-) with two bridging η (2)-BO or η (2)-BS groups which are more stable than their corresponding D(3d) structures. The binding energy of B(2)(BO)(6) and B(2)(BS)(6) with respect to B(2)(BO)(6) (D2h) → 2B(BO)(3) (D(3h)) and B(2)(BS)(6)(D(2h)) → 2B(BS)(3) (D(3h)) are estimated to be (△)E = 19.8 and 40.6 kcal mol(-1) at CCSD(T)//B3LYP level, respectively. This finding advances the boronyl chemistry and helps establish the isolobal analogy between boron-rich oxide clusters and boranes.
authors.affiliation: Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou, Shandong, 256603, People's Republic of China, ldz005@126.com.
authors.forename: Da-Zhi
authors.initials: DZ
authors.lastname: Li
authors.forename: Si-Dian
authors.initials: SD
authors.lastname: Li
mesh_terms: D001880:Boranes / Q000737:chemistry*; D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D004735:Energy Transfer; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D013440:Sulfides / Q000737:chemistry*
chemical_list: D001880:Boranes; D001896:Boron Compounds; D008024:Ligands; D013440:Sulfides; C042168:boron oxide