具有铁核的二元铁/砷齐纳特簇合物[Fe(As)(As)]的合成与表征
Synthesis and Characterization of [Fe (As ) (As )] , a Binary Fe/As Zintl Cluster With an Fe Core.
作者信息
Zhang Wei-Qiang, Li Zi-Sheng, McGrady John E, Sun Zhong-Ming
机构信息
State Key Laboratory of Element-Organic Chemistry, Tianjin Key Lab for Rare Earth Materials and Applications, School of Materials Science and Engineering, Nankai University, Tianjin, 300350, China.
Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QR, UK.
出版信息
Angew Chem Int Ed Engl. 2023 Mar 6;62(11):e202217316. doi: 10.1002/anie.202217316. Epub 2023 Feb 2.
We report here the synthesis and structural characterization of the first binary iron arsenide cluster anion, [Fe (As ) (As )] , present in both [K([2.2.2]crypt)] [Fe (As ) (As )] (1) and [K(18-crown-6)] [Fe (As ) (As )]⋅en (2). The cluster contains an Fe triangle with three short Fe-Fe bond lengths (2.494(1) Å, 2.459(1) Å and 2.668(2) Å for 1, 2.471(1) Å, 2.473(1) Å and 2.660(1) Å for 2), bridged by a 2-butene-like As unit. An analysis of the electronic structure using DFT reveals a triplet ground state with direct Fe-Fe bonds stabilizing the Fe core.
我们在此报告首个二元铁砷簇阴离子[Fe(As)(As)]的合成及结构表征，其存在于[K([2.2.2]穴醚)] [Fe(As)(As)]（1）和[K(18-冠-6)] [Fe(As)(As)]·乙二胺（2）中。该簇包含一个由三个短Fe-Fe键长（1中为2.494(1) Å、2.459(1) Å和2.668(2) Å，2中为2.471(1) Å、2.473(1) Å和2.660(1) Å）构成的Fe三角形，由一个类似2-丁烯的As单元桥连。使用密度泛函理论（DFT）对电子结构的分析揭示出一个三重基态，其中直接的Fe-Fe键稳定了Fe核。
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