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题名: Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters
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
发表日期: 2015-04-07
DOI: 10.1063/1.4916386
卷: 142, 期:13
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: AB-INITIO ;  ELECTRONIC-STRUCTURE ;  GAS-PHASE ;  ANALOGS ;  CHEMISTRY ;  ISOMERS ;  OXYGEN ;  ANTIAROMATICITY ;  APPROXIMATION ;  AROMATICITY
语种: 英语
WOS记录号: WOS:000352646300024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146171
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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).
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