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This research introduces the 'in situ' orbital correlation concept to better understand molecular interactions and electron transfer pathways.

“In Situ” Orbital Correlations

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Novel method reveals the effects of neighbor molecules on molecular orbital energies, enhancing understanding of reactions and bonding.

This research introduces the 'in situ' orbital correlation concept to better understand molecular interactions and electron transfer pathways.
Developed a block-localized wave function (BLW) for calculating energy levels in chemical environments.
Analyzed the activation mechanism of CO by diboryne using the proposed concept.
Investigated 'in situ' orbital correlations in various ligand interactions.
Demonstrated HOMO–LUMO swaps in B2(NHCR)2 with CO due to Pauli repulsion, increasing orbital compatibility.
Confirmed 'in situ' correlations reveal insights into bonding nature, highlighting the ionic character of Al–Mg bonds.
Provided evidence that traditional frontier molecular orbital explanations can misrepresent bond types.

Lin et al. (2026) studied this question.

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