Planar pentacoordinate s-block metals

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dc.contributor.authorWang, Meng-Hui
dc.contributor.authorKalita, Amlan J.
dc.contributor.authorOrozco-Ic, Mesías
dc.contributor.authorYan, Gai-Ru
dc.contributor.authorChen, Chen
dc.contributor.authorYan, Bing
dc.contributor.authorCastillo-Toraya, Gabriela
dc.contributor.authorTiznado, William
dc.contributor.authorGuha, Ankur K.
dc.contributor.authorPan, Sudip
dc.contributor.authorMerino, Gabriel
dc.contributor.authorCui, Zhong-Hua
dc.date.accessioned2024-11-25T13:37:27Z
dc.date.available2024-11-25T13:37:27Z
dc.date.issued2023-07
dc.descriptionIndexación: Scopus
dc.description.abstractThe 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 D5h structure with a planar pentacoordinate lithium or alkaline earth metal (AE = Mg, Ca, Sr). These clusters are unusual combinations to stabilize a planar pentacoordinate atom, as all their constituents are electropositive. Despite the absence of π-electrons, Hückel's rule is fulfilled by the six σ-electrons. Furthermore, the systems exhibit a diatropic ring current in response to an external magnetic field and a strong magnetic shielding, so they might be classified as σ-aromatic. Therefore, multicenter σ-bonds and the resulting σ-delocalization stabilize these clusters, even though they lack π-aromaticity. © 2023 The Royal Society of Chemistry.
dc.description.abstracthttps://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc05939h
dc.identifier.citationChemical Science. Volume 14, Issue 33, Pages 8785 - 879114. July 2023
dc.identifier.doi10.1039/d2sc05939h
dc.identifier.issn2041-6520
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/62196
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.rights.licenseAttribution-NonCommercial 3.0 Unported Deed (CC BY-NC 3.0 )
dc.rights.urihttps://creativecommons.org/licenses/by-nc/3.0/
dc.subjectAb initio Computations
dc.subjectAlkaline Earth
dc.subjectAlkaline-earth Metals
dc.subjectGlobal Minimum
dc.subjectHypercoordination
dc.subjectPlanar Configurations
dc.subjectS-block Metals
dc.subjectStable Isomers
dc.subjectπ-electrons
dc.subjectσ-delocalization
dc.titlePlanar pentacoordinate s-block metals
dc.typeArtículo
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