Planar pentacoordinate s-block metals.

ABSTRACT: The presence of a delocalized π-bond is often considered an essential criterion for achieving planar hypercoordination. Herein, we show that σ-delocalization could be sufficient to make the planar configuration the most stable isomer in a series of planar pentacoordinate s-block metals. High-level ab initio computations reveal that the global minimum of a series of interalkali and interalkali-alkaline earth clusters (LiNa₅, Li₅Mg⁺, Na₅Mg⁺, K₅Ca⁺, CaRb₅⁺, Rb₅Sr⁺, and SrCs₅⁺) adopts a singlet D_5h structure with a planar pentacoordinate lithium or alkaline earth metal (AE = Mg, Ca, Sr). These clusters are unusual combinations t

SUBMITTER: Wang MH 

PROVIDER: S-EPMC10445469 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature