Molecular Wheel B82- as a New Inorganic Ligand. Photoelectron Spectroscopy and ab Initio Characterization of LiB8-

Inorg. Chem., 43 (12), 3552 -3554, 2004. 10.1021/ic049706a S0020-1669(04)09706-X
Web Release Date: May 15, 2004

Molecular Wheel B₈²^- as a New Inorganic Ligand. Photoelectron Spectroscopy and ab Initio Characterization of LiB₈^-

Anastassia N. Alexandrova, Hua-Jin Zhai, Lai-Sheng Wang,* and Alexander I. Boldyrev*

Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, Department of Physics, Washington State University, 2710 University Drive, Richland, Washington 99352, and W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, MS K8-88, P.O. Box 999, Richland, Washington 99352

Received March 7, 2004

Abstract:

The bare B₈ cluster was previously reported to be a D₇_h molecular wheel with a triplet group state. The B₈²^- dianion was predicted to be a closed-shell singlet and double aromatic D₇_h 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 C₇_v 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.

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