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题名: Structures and chemical bonding of B3O3-/0 and B3O3H-/0: A combined photoelectron spectroscopy and first-principles theory study
作者: Zhao, Li-Juan1; Tian, Wen-Juan2; Ou, Ting2; Xu, Hong-Guang1; Feng, Gang1; Xu, Xi-Ling1; Zhai, Hua-Jin2, 3; Li, Si-Dian2; Zheng, Wei-Jun1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-03-28
卷: 144, 期:12
收录类别: SCI
英文摘要: We present a combined photoelectron spectroscopy and first-principles theory study on the structural and electronic properties and chemical bonding of B3O3-/0 and B3O3H-/0 clusters. The concerted experimental and theoretical data show that the global-minimum structures of B3O3 and B3O3H neutrals are very different from those of their anionic counterparts. The B3O3-anion is characterized to possess a V-shaped OB-B-BO chain with overall C-2v symmetry (1A), in which the central B atom interacts with two equivalent boronyl (B O) terminals via B-B single bonds as well as with one O atom via a B=O double bond. The B3O3H- anion has a C-s (2A) structure, containing an asymmetric OB-B-OBO zig-zag chain and a terminal H atom interacting with the central B atom. In contrast, the C-2v (1a) global minimum of B3O3 neutral contains a rhombic B2O2 ring with one B atom bonded to a BO terminal and that of neutral B3O3H (2a) is also of C-2v symmetry, which is readily constructed from C-2v (1a) by attaching a H atom to the opposite side of the BO group. The H atom in B3O3H-/0 (2A and 2a) prefers to interact terminally with a B atom, rather than with O. Chemical bonding analyses reveal a three-center four-electron (3c-4e) pi hyperbond in the B3O3H-(2A) cluster and a four-center four-electron (4c-4e) pi bond (that is, the so-called o-bond) in B3O3 (1a) and B3O3H (2a) neutral clusters. (C) 2016 AIP Publishing LLC.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35985
Appears in Collections:分子反应动力学实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Shanxi Univ, Nanocluster Lab, Inst Mol Sci, Taiyuan 030006, Peoples R China
3.Shanxi Univ, State Key Lab Quantum Opt & Quantum Opt Devies, Taiyuan 030006, Peoples R China
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