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Spherical Aromaticity of All‐Metal [Bi@In 8 Bi 12 ] 3−/5− Clusters
Author(s) -
Tkachenko Nikolay V.,
Zhang XiangWen,
Qiao Lei,
Shu CongCong,
Steglenko Dmitry,
MuñozCastro Alvaro,
Sun ZhongMing,
Boldyrev Alexander I.
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201905264
Subject(s) - aromaticity , chemical bond , zintl phase , cluster (spacecraft) , chemical physics , chemistry , crystallography , quantum chemical , materials science , computational chemistry , molecule , crystal structure , organic chemistry , computer science , programming language
The chemical bonding of Zintl clusters is still an evolving and hot topic in modern chemistry. In this paper we synthesized a novel [K([2.2.2]crypt)] 4 [In 8 Bi 13 ] complex in a condensed phase. The quantum chemical calculations and X‐ray data revealed that the compound consists of the 1:1 mixture of [Bi@In 8 Bi 12 ] 3− and [Bi@In 8 Bi 12 ] 5− clusters. To the date, those clusters are the largest binary clusters composed of In and Bi elements. Herein, we introduce a spherical aromatic description of chemical bonding for such clusters. We show through AdNDP, ELF, and induced magnetic field and quantitative NICS analyzes that both clusters are spherically aromatic which explains their high symmetry, stability, and peculiar magnetic properties. We believe that this work will help researchers in the further development and understanding of chemical bonding in Zintl clusters.