Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters
文献类型：期刊论文
| 作者 | Tian, Wen-Juan1; Zhao, Li-Juan2,3; Chen, Qiang1; Ou, Ting1; Xu, Hong-Guang2; Zheng, Wei-Jun2; Zhai, Hua-Jin1,4; Li, Si-Dian1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2015-04-07 |
| 卷号 | 142期号:13 |
| 英文摘要 | Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional and Lee-Yang-Parr correlation functional (B3LYP) and single-point coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) levels to probe the structural and electronic properties and chemical bonding of the B4O40/- clusters. The measured PES spectra of B4O4- exhibit a major band with the adiabatic and vertical detachment energies (ADE and VDE) of 2.64 +/- 0.10 and 2.81 +/- 0.10 eV, respectively, as well as a weak peak with the ADE and VDE of 1.42 +/- 0.08 and 1.48 +/- 0.08 eV. The former band proves to correspond to the Y-shaped global minimum of C-s B4O4- ((2)A '''), with the calculated ADE/VDE of 2.57/2.84 eV at the CCSD(T) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of D-2h B4O4- (B-2(2g)) with the predicted ADE/VDE of 1.43/1.49 eV. Both anion structures are planar, featuring a B atom or a B2O2 core bonded with terminal BO and/or BO2 groups. The same Y-shaped and rhombic structures are also located for the B4O4 neutral cluster, albeit with a reversed energy order. Bonding analyses reveal dual three-center four-electron (3c-4e) pi hyperbonds in the Y-shaped B4O40/- clusters and a four-center four-electron (4c-4e) pi bond, that is, the so-called o-bond in the rhombic B4O40/- clusters. This work is the first experimental study on a molecular system with an o-bond. (C) 2015 AIP Publishing LLC. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-11-03 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/28547]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | 1.Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Shanxi Univ, State Key Lab Quantum Opt & Quantum Opt Devices, Taiyuan 030006, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tian, Wen-Juan,Zhao, Li-Juan,Chen, Qiang,et al. Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(13). |
| APA | Tian, Wen-Juan.,Zhao, Li-Juan.,Chen, Qiang.,Ou, Ting.,Xu, Hong-Guang.,...&Li, Si-Dian.(2015).Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters.JOURNAL OF CHEMICAL PHYSICS,142(13). |
| MLA | Tian, Wen-Juan,et al."Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters".JOURNAL OF CHEMICAL PHYSICS 142.13(2015). |
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来源：化学研究所
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