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

文献信息

发布日期 2013-04-17
DOI 10.1039/C3CP50167A
影响因子 3.676
作者

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


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摘要

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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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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