Planar Pentacoordinate Zinc Group Elements Stabilized by Multicentric Bonds

Abstract

Planar pentacoordinate zinc group elements, (M = Zn, Cd, Hg) were computationally found to be at a global minimum in Li5M+ clusters. The stability of these clusters is due to the presence of multicentric bonds. The central element (Zn, Cd, Hg) in each cluster features a negative oxidation state owing to the in-plane electron donation by the Li5 + framework. A similar global minimum planar pentacoordinate structure is found in Na5Zn+ and Na5Cd+ clusters.

Anin silicostudy of the selective adsorption and separation of CO2from a flue gas mixture (CH4, CO2, N2) by ZnLi5+clusters

“…Our global minimum cluster ZnLi 5 + will be examined for CO 2 isolation from the flue gas mixture. 44 The MESP analysis was performed using B3LYP-D3(BJ)/def2-TZVP level (Fig. 1).…”

“…The cluster was found to be thermodynamically and kinetically stable. 44 The central Zn atom achieves a negative oxidation state due to the in-plane donation of electrons by the Li 5 + framework.…”

“…39 Recently, our group proposed a cationic planar pentacoordinate Zn-centered Li cluster, ZnLi 5 + . 44 The stability of the cluster is acquired by the presence of multicentric bonds. The cluster was found to be thermodynamically and kinetically stable.…”

“…The cluster was found to be thermodynamically and kinetically stable. 44 The central Zn atom achieves a negative oxidation state due to the in-plane donation of electrons by the Li 5 + framework. Hence, an electrophilic zone is created around each Li atom, which may help in the adsorption of CO 2 , N 2 , and CH 4 molecules.…”

Saturnenes Like Th@Au6D6h: Ring‐Current Evidence for Au−Au Bonding Along the Gold Ring

“…In addition to Group-11 atoms, M, alkali metals (Group-1) have been used to form the outer ring in systems like Li 5 M + . [17] Moreover, a broad literature exists on anionic boron rings B 8 2À , B 9 À , and B 10 À , encapsulating a transition metal cation. These systems fulfil the Hückel 4n + 2 -rule with 10 delocalized electrons in the boron ring, and thus appear aromatic.…”