Chemical bonding in electron-deficient boron oxide clusters: core boronyl groups, dual 3c-4e hypervalent bonds, and rhombic 4c-4e bonds

被引:37
作者
Chen, Qiang [1 ]
Lu, Haigang [1 ]
Zhai, Hua-Jin [1 ]
Li, Si-Dian [1 ]
机构
[1] Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Peoples R China
基金
中国国家自然科学基金;
关键词
ANALOGS; APPROXIMATION; AROMATICITY; B-3(BO)(3); COMPLEXES; PLANARITY;
D O I
10.1039/c4cp00406j
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We explore the structural and bonding properties of the electron-deficient boron oxide clusters, using a series of B3On-/0/+ (n = 2-4) clusters as examples. Global-minimum structures of these boron oxide clusters are identified via unbiased Coalescence Kick and Basin Hopping searches, which show a remarkable size and charge-state dependence. An array of new bonding elements are revealed: core boronyl groups, dual 3c-4e hypervalent bonds (o-bonds), and rhombic 4c-4e bonds (o-bonds). In favorable cases, oxygen can exhaust all its 2s/2p electrons to facilitate the formation of B-O bonds. The current findings should help understand the bonding nature of low-dimensional boron oxide nanomaterials and bulk boron oxides.
引用
收藏
页码:7274 / 7279
页数:6
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