Designer Mg-Mg and Zn-Zn Single Bonds Facilitated by Double Aromaticity in the M2B7^-(M=Mg,Zn)Clusters

作     者：Wei Wang Jie Wang Chu Gong Chaonan Mu Dongmei Zhang Xinxing Zhang 王伟;汪杰;宫矗;慕超男;张冬梅;张新星

作者机构：Advanced Energy Materials Chemistry(Ministry of Education)Renewable Energy Conversion and Storage Center(ReCAST)College of ChemistryNankai UniversityTianjin 300071China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2020年第33卷第5期

页      面：578-582,I0011-I0013,I0078页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Key R&D Program of China(No.2018YFE0115000) the Natural Science Foundation of Tianjin City(No.19JCYBJC19600) 

主　　题：Mg-Mg single bond Zn-Zn single bond Density functional theory Double aromaticity Cluster 

摘      要：The simple homodinuclear M-M single bonds for group II and XII elements are difficult to obtain as a result of the fulfilled s2electronic configurations,consequently,a dicationic prototype is often utilized to design the M^+-M^+single *** studies generally use sterically bulky organic ligands L^-to synthesize the compounds in the L^--M^+-M^+-***,here we report the design of Mg-Mg and Zn-Zn single bonds in two ligandless clusters,Mg2B7-and Zn2B7-,using density functional theory *** global minima of both of the clusters are in the form of M2^2+(B7^3-),where the M-M single bonds are positioned above a quasi-planar hexagonal B7 *** bonding analyses further confirm the existence of Mg-Mg and Zn-Zn single bonds in these clusters,which are driven by the unusually stable B7^3-moiety that is bothσandπ*** detachment energies of Mg2B7-and Zn2B7-are calculated to be 2.79 e V and 2.94 e V,respectively,for the future comparisons with experimental data.