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Observation of Aromatic Three-Membered Rings in Ge3C and Ge3O via Photoelectron Spectroscopy and Theoretical Calculations
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2021-10-18 , DOI: 10.1021/acs.inorgchem.1c02540
Li-Juan Zhao 1, 2 , Shuai-Ting Yan 1, 2 , Hong-Guang Xu 1, 2 , Xi-Ling Xu 1, 2 , Wei-Jun Zheng 1, 2
Affiliation  

The structures and chemical bonding of Ge3C and Ge3O as well as their neutrals are explored with anion photoelectron spectroscopy and theoretical calculations. The vertical detachment energies of Ge3C and Ge3O are measured to be 1.51 ± 0.04 and 2.00 ± 0.04 eV, respectively. It is found that Ge3C–/0 have a C2v symmetric planar structure with the C atom interacting with three Ge atoms. Ge3O–/0 have the O atom interacting with two Ge atoms of the triangular Ge3 unit. Ge3O has a Cs symmetric nonplanar structure, while Ge3O has a C2v symmetric planar structure. Theoretical results show that the multiconfigurational effects in Ge3C–/0 and Ge3O–/0 are insignificant. Chemical bonding analyses reveal that there exist the C–Ge3 π orbital interaction and two π aromatic Ge2C units in Ge3C. There are O–Ge3 π orbital interaction and one doubly aromatic Ge3 unit in Ge3O, but the π orbital interaction is relatively weak.

中文翻译:

通过光电子能谱和理论计算观察 Ge3C 和 Ge3O 中的芳香族三元环

的结构和锗的化学结合3 Ç -和Ge 3 ö -以及它们的中性进行了探索与阴离子光电子能谱和理论计算。Ge 3 C -和 Ge 3 O -的垂直分离能分别测量为 1.51 ± 0.04 和 2.00 ± 0.04 eV。发现Ge 3 C –/0具有C 2 v对称平面结构,其中C 原子与三个Ge 原子相互作用。Ge 3 O –/0使 O 原子与三角形 Ge 3 的两个 Ge 原子相互作用单元。Ge 3 O 具有C s对称非平面结构,而Ge 3 O 具有C 2 v对称平面结构。理论结果表明Ge 3 C –/0和Ge 3 O –/0中的多构型效应不显着。化学结合的分析表明,存在的C-戈3 π 轨道相互作用和两个π芳香戈2 C单位中的Ge 3 C.有O型戈3 π 轨道相互作用和一个双芳族的Ge 3Ge 3 O 中的单元,但 π 轨道相互作用相对较弱。
更新日期:2021-11-01
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