JOURNAL ARTICLE

Structures and chemical bonding of B6O50/−/2−: The first boron oxide clusters with five-membered ring and their structural diversity.

  • Published In: Journal of Chemical Physics, 2024, v. 161, n. 8. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Tian, Wen-Juan; Guo, Zi-Yan; Yan, Miao 3 of 3

Abstract

This article focuses on the global-minimum structures and chemical bonding of B6O5 clusters in neutral, singly, and doubly charged states (B6O5^0/−/2−), revealing the first boron oxide clusters featuring a perfectly planar five-membered B3O2 ring with three terminal BO groups. The neutral and singly charged clusters (B6O5 and B6O5−) share similar ring structures but differ in bond lengths and π-bonding patterns, with the anion exhibiting aromaticity. In contrast, the doubly charged cluster (B6O5^2−) adopts a chain-like configuration characterized by dual three-center four-electron (3c–4e) π hyperbonds. The study also extends the B(BO)n^0/− (n = 1–5) series, proposing a structural evolution mechanism from B(BO)4 to B(BO)5, highlighting the significant influence of electron count on cluster geometry and bonding.

Additional Information

  • Source:Journal of Chemical Physics. 2024/08, Vol. 161, Issue 8, p1
  • Document Type:Article
  • Subject Area:Chemistry
  • Publication Date:2024
  • ISSN:0021-9606
  • DOI:10.1063/5.0215182
  • Accession Number:179372628
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