Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT, 84322-0300, USA.
Departments of Chemistry and Material Science, Johns Hopkins University, Baltimore, MD, 21218, USA.
Angew Chem Int Ed Engl. 2017 Dec 22;56(52):16593-16596. doi: 10.1002/anie.201710338. Epub 2017 Nov 28.
The Al=Al double bond is elusive in chemistry. Herein we report the results obtained via combined photoelectron spectroscopy and ab initio studies of the LiAl H cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl H cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si H , demonstrating a successful example of the transmutation of Al atoms into Si atoms by electron donation. Theoretical simulations of the photoelectron spectrum discovered the coexistence of two isomers in the ion beam, including the one with the Al=Al double bond.
铝-铝双键在化学中很难找到。在此，我们通过结合光电子能谱和 LiAlH 团簇的从头算研究报告了所得到的结果，这些结果证实了常规铝-铝双键的形成。对 LiAlH 团簇最稳定结构的综合搜索表明，全局最小异构体 I 具有类似于 SiH 的几何结构，这证明了通过电子捐赠将 Al 原子转化为 Si 原子的成功示例。光电子能谱的理论模拟发现，离子束中存在两种异构体的共存，其中包括具有铝-铝双键的异构体。
