{
  "abstract": "Low-valent main-group clusters that activate small molecules represent an intriguing frontier in modern coordination and cluster chemistry. Herein, the structural topology, correlated electronic structure, excited states, and real-space chemical bonding of the cyclic triberyllium hexaoxide complex Be3(O2)3 are investigated using meta-GGA density functional theory (TPSS), domain-based local pair natural orbital coupled-cluster theory [DLPNO-CCSD(T)], local energy decomposition (LED), similarity transformed equation-of-motion coupled-cluster theory (STEOM-DLPNO-CCSD), and the Quantum Theory of Atoms in Molecules (QTAIM). The cluster features an equilateral triangular Be3 core (d(Be–Be) = 2.103–2.105 Å) coordinated radially to three end-on dioxygen units (d(O–O) = 1.297 Å). High-level DLPNO-CCSD(T)/def2-TZVP benchmarks establish a correlation energy of −1.751222 Eh and a total electronic energy of −494.527653 Eh. Extended transition state natural orbitals for chemical valence (ETS-NOCV) analysis reveals that core-to-ligand assembly is driven by strong orbital stabilization (ΔEorb = −503.51 kcal/mol) overcoming Pauli steric repulsion (ΔEPauli = +767.52 kcal/mol), mediated by dative charge flow into the dioxygen π* manifold. Topological gradient vector field analysis demonstrates that the Be3 ring lacks classical pairwise Be–Be bond critical points; instead, gradient trajectories converge into a central Non-Nuclear Attractor (NNA) at the ring centroid. Real-space electron localization function (ELF), localized orbital locator (LOL), source function integrations, and delocalization indices (Σ δ(Be, Bq) = 0.971 e) confirm that the Be3 core is sustained by a central three-center two-electron (3c–2e) σaromatic bond.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "Lunglei Government College"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "D K Jha"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "M Pathak"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/afe0ev85k3cf2.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009320/v1",
  "fulltext_url": null,
  "id": "afe0ev85k3cf2",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009320/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7214070263",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009320/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-22",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/afe0ev85k3cf2.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009320",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009320/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "A Non-Nuclear Attractor-Mediated 𝟑𝒄–𝟐𝒆 𝝈-Aromatic Core in Triberyllium Hexaoxide",
  "title_text": "A Non-Nuclear Attractor-Mediated 𝟑𝒄–𝟐𝒆 𝝈-Aromatic Core in Triberyllium Hexaoxide",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/afe0ev85k3cf2",
  "venue": "ChemRxiv",
  "versions": []
}