The bare B8 cluster was previously reported to be a D1h molecular wheel with a triplet group state. The B82- dianion was predicted to be a closed-shell singlet and double aromatic D1h molecular wheel. Here we report the experimental observation of B82- stabilized by a Li+ cation in LiB8- and its experimental characterization using photoelectron spectroscopy. Theoretical searches lead to a C-1V LiB8- 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 B82- unit in LiB8- is nearly identical to the bare B82-, suggesting it is a robust and stable structural unit and may be used as a new ligand and building block in chemistry.
Revised: October 27, 2005 |
Published: May 15, 2004
Citation
Alexandrova A.N., H.J. Zhai, L.S. Wang, and A.I. Boldyrev. 2004.Molecular Wheel B82- as a New Inorganic Ligand. Photoelectron Spectroscopy and ab Initio Characterization of LiB8-.Inorganic Chemistry 43, no. 12:3552-3554.PNNL-SA-42190.