Boron-Based Inverse Sandwich V₂B₇^- Cluster: Double π/σ Aromaticity, Metal-Metal Bonding, and Chemical Analogy to Planar Hypercoordinate Molecular Wheels.

ABSTRACT: Inverse sandwich clusters composed of a monocyclic boron ring and two capping transition metal atoms are interesting alloy cluster systems, yet their chemical bonding nature has not been sufficiently elucidated to date. We report herein on the theoretical prediction of a new example of boron-based inverse sandwich alloy clusters, V₂B₇^-, through computational global-minimum structure searches and quantum chemical calculations. This alloy cluster has a heptatomic boron ring as well as a perpendicular V₂ dimer unit that penetrates through the ring. Chemical bonding analysis suggests that the inverse sandwich cluster is governed by globally delocalized 6π and 6σ frameworks, that is, double 6π/6σ aromaticity following the (4n + 2) Hückel rule.

SUBMITTER: Han PF 

PROVIDER: S-EPMC10305064 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature