{
  "abstract": "Fixation and coordination of molecular dinitrogen (N2) by main-group clusters offer fundamental insight into non-classical multi-centre bonding and light-metal activation pathways. Here we report a combined density-functional and ab initio study of the cyclic cluster Be3(N2)3. Geometry optimization and frequency analysis establish a stable, closed-shell Cs-symmetric trimer containing an isosceles triangular Be3 metal core coordinated end-on by three terminal N2 ligands. Energy decomposition analysis coupled with natural orbitals for chemical valence (ETS-NOCV) shows that the Be3⋯(N2)3 interaction is dominated by orbital contributions (≈60 % of attractive forces), supplemented by electrostatic attraction that together overcome Pauli repulsion. Quantum theory of atoms in molecules (QTAIM) identifies two non-nuclear attractors along the apical–basal Be–Be edges, while electron localization function (ELF) and localized orbital locator (LOL) basin analyses reveal a distinct heart-shaped trisynaptic valence basin V(Be,Be,Be) populated by ≈1.8–2.0 electrons. These topological signatures establish multi-centre σ-aromatic delocalization as the structural foundation of the central metallacycle and demonstrate that light alkaline-earth elements can support non-classical N2 coordination frameworks.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "name": "D K Jha"
    },
    {
      "name": "M Pathak"
    },
    {
      "name": "Dhananjay Kumar Jha",
      "orcid": "0009-0008-4347-5504"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/55adrhsnge63x.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008831/v1",
  "fulltext_url": null,
  "id": "55adrhsnge63x",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008831/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",
      "1604|Synthesis and characterization of novel inorganic/organometallic compounds"
    ]
  ],
  "openalex": "W7213347781",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008831/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-15",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/55adrhsnge63x.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008831",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008831/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Synthesis and characterization of novel inorganic/organometallic compounds",
      "subfield": "inorganic"
    }
  ],
  "title": "Coordinate bonding, cluster delocalization and topological criticality in a cyclic trimeric beryllium–dinitrogen complex",
  "title_text": "Coordinate bonding, cluster delocalization and topological criticality in a cyclic trimeric beryllium–dinitrogen complex",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/55adrhsnge63x",
  "venue": "ChemRxiv",
  "versions": []
}