Structures and chemical bonding of B3O3-/0 and B3O3H-/0: A combined photoelectron spectroscopy and first-principles theory study
文献类型：期刊论文
| 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
 |
| 出版日期 | 2016-03-28 |
| 卷号 | 144期号:12 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4943768 |
| 文献子类 | Article |
| 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. |
| WOS关键词 | BORON-OXIDE CLUSTERS ; BASIS-SETS ; HBO ; DENSITY ; COMPLEXES ; APPROXIMATION ; B-3(BO)(3) ; STABILITY ; CHEMISTRY ; BOROXINE |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000373644400025 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170708]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Zhai, Hua-Jin; Li, Si-Dian; Zheng, Wei-Jun |
| 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 |
| 推荐引用方式 GB/T 7714 | Zhao, Li-Juan,Tian, Wen-Juan,Ou, Ting,et al. Structures and chemical bonding of B3O3-/0 and B3O3H-/0: A combined photoelectron spectroscopy and first-principles theory study[J]. JOURNAL OF CHEMICAL PHYSICS,2016,144(12). |
| APA | Zhao, Li-Juan.,Tian, Wen-Juan.,Ou, Ting.,Xu, Hong-Guang.,Feng, Gang.,...&Zheng, Wei-Jun.(2016).Structures and chemical bonding of B3O3-/0 and B3O3H-/0: A combined photoelectron spectroscopy and first-principles theory study.JOURNAL OF CHEMICAL PHYSICS,144(12). |
| MLA | Zhao, Li-Juan,et al."Structures and chemical bonding of B3O3-/0 and B3O3H-/0: A combined photoelectron spectroscopy and first-principles theory study".JOURNAL OF CHEMICAL PHYSICS 144.12(2016). |
入库方式： OAI收割
来源：大连化学物理研究所
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