{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:47:05Z","timestamp":1792784825880,"version":"4.5.0"},"reference-count":74,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Agency for Research and Development (ANID)"},{"name":"NLHPC's supercomputing infrastructure"},{"name":"Postdoctoral Talent Attraction Competition for Research Centers and Institutes of the Universidad Andres Bello (UNAB)","id":[{"id":"https:\/\/ror.org\/01qq57711","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,23]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Planar hypercoordinate halogens remain challenging because of the high electronegativity of halogens. Through a systematic exploration of 200 X\u00a9M7E7\u2013 combinations (X = F\u2013At; M = Be\u2013Ba, Zn\u2013Hg; E = O\u2013Po), we identify four global minima featuring planar heptacoordinate halogens: Br\u00a9Zn7O7\u2013, I\u00a9Zn7O7\u2013, At\u00a9Zn7O7\u2013, and At\u00a9Cd7O7\u2013. These systems have large HOMO\u2013LUMO gaps, considerable singlet\u2013triplet separations, and stability up to 1000 K in molecular dynamics simulations. Bonding analyses (WBI, AdNDP, EDA\u2013NOCV, and IQA) indicate that the central halogen behaves as an anion confined within a covalently supported M7O7 ring, with interactions dominated by electrostatics and minor covalent contributions. Magnetic-response and EDDB analyses do not support aromatic stabilization. Stability instead arises from the combination of a rigid metal\u2013oxide framework and electrostatic confinement. A size-dependent stabilization pattern emerges. Zn-based rings stabilize Br, I, and At, whereas the larger and softer Cd-based framework stabilize only At. Rather than introducing a distinct bonding mechanism, these systems extend the electrostatic confinement mechanism previously established at lower coordination numbers, revealing both its persistence and limitations at n = 7. These results show that planar halogen hypercoordination can be sustained up to n = 7 only when the cavity size and ring rigidity simultaneously satisfy a narrow electrostatic confinement window, thereby defining the stability limits of the oxide-ring families examined here.<\/jats:p>","DOI":"10.1021\/acsphyschemau.6c00103","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T05:34:56Z","timestamp":1788327296000},"page":"1331-1339","source":"Crossref","is-referenced-by-count":0,"title":["Planar Heptacoordinate\nHalogens"],"prefix":"10.1021","volume":"6","author":[{"given":"Williams","family":"Garci\u0301a-Argote","sequence":"first","affiliation":[{"name":"Universidad Andres Bello , , Avenida Repu\u0301blica 275 , ,","place":["Santiago, Chile, 8581151"]},{"name":"Universidad de Las Ame\u0301ricas , , ,","place":["Santiago, Chile, 7500975"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3501-7905","authenticated-orcid":true,"given":"Alejandro","family":"Vasquez-Espinal","sequence":"additional","affiliation":[{"name":"Universidad Arturo Prat , , Casilla 121 , ,","place":["Iquique, Chile, 1100000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lina","family":"Ruiz","sequence":"additional","affiliation":[{"name":"Universidad Auto\u0301noma de Chile , , ,","place":["Santiago de Chile, Chile, 8370146"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4210-1868","authenticated-orcid":true,"given":"Luis","family":"Leyva-Parra","sequence":"additional","affiliation":[{"name":"Universidad Andres Bello , , Avenida Repu\u0301blica 275 , ,","place":["Santiago, Chile, 8581151"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1961-8321","authenticated-orcid":true,"given":"Gabriel","family":"Merino","sequence":"additional","affiliation":[{"name":"Centro de Investigacio\u0301n y de Estudios Avanzados, Unidad Me\u0301rida , , Km 6 Antigua Carretera a Progreso , ,","place":["Me\u0301rida, Mexico, 97310"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6061-8879","authenticated-orcid":true,"given":"William","family":"Tiznado","sequence":"additional","affiliation":[{"name":"Universidad Andres Bello , , Avenida Repu\u0301blica 275 , ,","place":["Santiago, Chile, 8581151"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,28]]},"reference":[{"issue":"28","key":"2026092310070248100_cit1","doi-asserted-by":"publisher","first-page":"5815","DOI":"10.1021\/acs.jpca.3c02021","article-title":"Do Planar Tetracoordinate Fluorine\nAtoms Exist? 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