A multicentre-bonded [ZnI]8 cluster with cubic aromaticity

Ping Cui, Han-Shi Hu, Bin Zhao (), Jeffery T. Miller, Peng Cheng and Jun Li ()
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Ping Cui: Key Laboratory of Advanced Energy Material Chemistry of the Ministry of Education, Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University
Han-Shi Hu: Tsinghua University
Bin Zhao: Key Laboratory of Advanced Energy Material Chemistry of the Ministry of Education, Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University
Jeffery T. Miller: Argonne National Laboratory
Peng Cheng: Key Laboratory of Advanced Energy Material Chemistry of the Ministry of Education, Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University
Jun Li: Tsinghua University

Nature Communications, 2015, vol. 6, issue 1, 1-5

Abstract: Abstract Polynuclear zinc clusters [Znx] (x>2) with multicentred Zn–Zn bonds and +1 oxidation state zinc (that is, zinc(I) or ZnI) are to our knowledge unknown in chemistry. Here we report the polyzinc compounds with an unusual cubic [ZnI8(HL)4(L)8]12− (L=tetrazole dianion) cluster core, composed of zinc(I) ions and short Zn–Zn bonds (2.2713(19) Å). The [ZnI8]-bearing compounds possess surprisingly high stability in air and solution. Quantum chemical studies reveal that the eight Zn 4s1 electrons in the [ZnI8] cluster fully occupy four bonding molecular orbitals and leave four antibonding ones entirely empty, leading to an extensive electron delocalization over the cube and significant stabilization. The bonding pattern of the cube represents a class of aromatic system that we refer to as cubic aromaticity, which follows a 6n+2 electron counting rule. Our finding extends the aromaticity concept to cubic metallic systems, and enriches Zn–Zn bonding chemistry.

Date: 2015
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DOI: 10.1038/ncomms7331

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