Photoelectron spectroscopy of aromatic compound clusters of the B12 all-boron benzene: B12Au− and B12(BO)−

Literature Information

Publication Date 2013-04-17
DOI 10.1039/C3CP50167A
Impact Factor 3.676
Authors

Hui Bai, Si-Dian Li, Lai-Sheng Wang


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Abstract

We report a photoelectron spectroscopy and density-functional theory study of the B12Au− and B13O− clusters and their neutrals, which are shown to be six π electron aromatic compounds between the quasi-planar all-boron B12 benzene-analogue and a monovalent Au or BO ligand. Electron affinities of B12Au and B13O are measured to be 3.48 ± 0.04 and 3.90 ± 0.04 eV, respectively. Structural searches are performed for B12Au− and B13O−, which are compared with the isovalent B12H− cluster. The global minima of B12Au− and B13O− both feature an almost intact B12 cluster with the Au and BO ligands bonded to its periphery, respectively. For B12Au−, a low-lying isomer is also identified, which is only 0.4 kcal mol−1 above the global minimum, in agreement with the experimental observation of a weakly populated isomer in the cluster beam of B12Au−. These aromatic compound clusters provide new examples for the Au/H isolobal analogy and the boronyl (BO) chemistry.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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