Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based Na₅B₇ Sandwich Cluster.

ABSTRACT: Doping alkali metals into boron clusters can effectively compensate for the intrinsic electron deficiency of boron and lead to interesting boron-based binary clusters, owing to the small electronegativity of the former elements. We report on the computational design of a three-layered sandwich cluster, Na₅B₇, on the basis of global-minimum (GM) searches and electronic structure calculations. It is shown that the Na₅B₇ cluster can be described as a charge-transfer complex: [Na₄]²⁺[B₇]^3-[Na]⁺. In this sandwich cluster, the [B₇]^3- core assumes a molecular wheel in shape and features in-plane hexagonal coordination. The magic 6π/6σ double aromaticity underlies the stability

SUBMITTER: Han PF 

PROVIDER: S-EPMC10096537 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature