The simple homodinuclear M-M single bonds for group II and XII elements are difficult to obtain as a result of the fulfilled s2 electronic configurations, consequently, a dicationic prototype is often utilized to design the M+ −M+ single bond. Existing studies generally use sterically bulky organic ligands L− to synthesize the compounds in the L− −M+ −M+ −L− manner. However, here we report the design of Mg-Mg and Zn-Zn single bonds in two ligandless clusters, Mg2B7− and Zn2B7−, using density functional theory methods. The global minima of both of the clusters are in the form of M22+(B73−), where the M-M single bonds are positioned above a quasi-planar hexagonal B7 moiety. Chemical bonding analyses further confirm the existence of Mg-Mg and Zn-Zn single bonds in these clusters, which are driven by the unusually stable B73− moiety that is both σ and π aromatic. Vertical detachment energies of Mg2B7− and Zn2B7− are calculated to be 2.79 eV and 2.94 eV, respectively, for the future comparisons with experimental data.
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October 2020
Research Article|
October 01 2020
Designer Mg−Mg and Zn−Zn single bonds facilitated by double aromaticity in the M2B7− (M=Mg, Zn) clusters†
Wei Wang;
Wei Wang
Advanced Energy Materials Chemistry (Ministry of Education),
Renewable Energy Conversion and Storage Center (ReCAST), College of
Chemistry, Nankai University
, Tianjin 300071, China
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Jie Wang;
Jie Wang
Advanced Energy Materials Chemistry (Ministry of Education),
Renewable Energy Conversion and Storage Center (ReCAST), College of
Chemistry, Nankai University
, Tianjin 300071, China
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Chu Gong;
Chu Gong
Advanced Energy Materials Chemistry (Ministry of Education),
Renewable Energy Conversion and Storage Center (ReCAST), College of
Chemistry, Nankai University
, Tianjin 300071, China
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Chaonan Mu;
Chaonan Mu
Advanced Energy Materials Chemistry (Ministry of Education),
Renewable Energy Conversion and Storage Center (ReCAST), College of
Chemistry, Nankai University
, Tianjin 300071, China
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Dongmei Zhang;
Dongmei Zhang
Advanced Energy Materials Chemistry (Ministry of Education),
Renewable Energy Conversion and Storage Center (ReCAST), College of
Chemistry, Nankai University
, Tianjin 300071, China
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Xinxing Zhang
Xinxing Zhang
*
Advanced Energy Materials Chemistry (Ministry of Education),
Renewable Energy Conversion and Storage Center (ReCAST), College of
Chemistry, Nankai University
, Tianjin 300071, China
*Author to whom correspondence should be
addressed. E-mail: zhangxx@nankai.edu.cn
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*Author to whom correspondence should be
addressed. E-mail: zhangxx@nankai.edu.cn
†
Part of the special issue on “the Chinese Chemical Society’s 16th National Chemical Dynamics Symposium”.
Chin. J. Chem. Phys. 33, 578–582 (2020)
Article history
Received:
April 27 2020
Accepted:
May 25 2020
Citation
Wei Wang, Jie Wang, Chu Gong, Chaonan Mu, Dongmei Zhang, Xinxing Zhang; Designer Mg−Mg and Zn−Zn single bonds facilitated by double aromaticity in the M2B7− (M=Mg, Zn) clusters. Chin. J. Chem. Phys. 1 October 2020; 33 (5): 578–582. https://doi.org/10.1063/1674-0068/cjcp2004057
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