title: Molecular wheel B8(2-) as a new inorganic ligand. photoelectron spectroscopy and ab initio characterization of LiB8(-).
abstract: The bare B(8) cluster was previously reported to be a D(7h) molecular wheel with a triplet group state. The B(8)(2-) dianion was predicted to be a closed-shell singlet and double aromatic D(7h) molecular wheel. Here we report the experimental observation of B(8)(2-) stabilized by a Li(+) cation in LiB(8)(-) and its experimental characterization using photoelectron spectroscopy. Theoretical searches lead to a C(7v) LiB(8)(-) global minimum structure, and its calculated photodetachment transitions are in good agreement with the experimental values. Except for a small out-of-plane distortion due to the asymmetric Li(+) capping, the B(8)(2-) unit in LiB(8)(-) is nearly identical to the bare B(8)(2-), suggesting it is a robust and stable structural unit and may be used as a new ligand and building block in chemistry.
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA.
authors.forename: Anastassia N
authors.initials: AN
authors.lastname: Alexandrova
authors.forename: Hua-Jin
authors.initials: HJ
authors.lastname: Zhai
authors.forename: Lai-Sheng
authors.initials: LS
authors.lastname: Wang
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Boldyrev