A Non-Nuclear Attractor-Mediated 𝟑𝒄–𝟐𝒆 𝝈-Aromatic Core in Triberyllium Hexaoxide

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.

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BibTeX

@misc{jha2026nonnuclear,
  title = {{A Non-Nuclear Attractor-Mediated 𝟑𝒄–𝟐𝒆 𝝈-Aromatic Core in Triberyllium Hexaoxide}},
  author = {D K Jha and M Pathak},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15009320/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009320/v1},
  note = {CC BY},
}

RIS

TY  - UNPB
TI  - A Non-Nuclear Attractor-Mediated 𝟑𝒄–𝟐𝒆 𝝈-Aromatic Core in Triberyllium Hexaoxide
AU  - D K Jha
AU  - M Pathak
PY  - 2026
DA  - 2026/09/22
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009320/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009320/v1
AB  - 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.
ER  -

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