Sulphur-Bridged BAl<sub>5</sub>S<sub>5</sub><sup>+</sup> with 17 Counting Electrons: A Regular Planar Pentacoordinate Boron System
Yuhan Ye,
Yiqiao Wang,
Min Zhang,
Yun Geng,
Zhongmin Su
Affiliations
Yuhan Ye
Institute of Functional Material Chemistry, Faculty of Chemistry & National & Local United Engineering Laboratory for Power Battery, Northeast Normal University, Changchun 130024, China
Yiqiao Wang
Institute of Functional Material Chemistry, Faculty of Chemistry & National & Local United Engineering Laboratory for Power Battery, Northeast Normal University, Changchun 130024, China
Min Zhang
Institute of Functional Material Chemistry, Faculty of Chemistry & National & Local United Engineering Laboratory for Power Battery, Northeast Normal University, Changchun 130024, China
Yun Geng
Institute of Functional Material Chemistry, Faculty of Chemistry & National & Local United Engineering Laboratory for Power Battery, Northeast Normal University, Changchun 130024, China
Zhongmin Su
Institute of Functional Material Chemistry, Faculty of Chemistry & National & Local United Engineering Laboratory for Power Battery, Northeast Normal University, Changchun 130024, China
At present, most of the reported planar pentacoordinate clusters are similar to the isoelectronic substitution of CAl5+, with 18 counting electrons. Meanwhile, the regular planar pentacoordinate boron systems are rarely reported. Hereby, a sulphur-bridged BAl5S5+ system with a five-pointed star configuration and 17 counting electrons is identified at the global energy minimum through the particle-swarm optimization method, based on the previous recognition on bridged sulphur as the peripheral tactics to the stable planar tetracoordinate carbon and boron. Its outstanding stability has been demonstrated by thermodynamic analysis at 900 K, electronic properties and chemical bonding analysis. This study provides adequately theoretical basis and referable data for its experimental capture and testing.
