ArticleAccounts of chemical research2026
"In Situ" Orbital Correlations.
Article in Accounts of chemical research, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Bonding Nature of B2L2-SiR2 (L = NHC, Silylene; R = H, Cl): Metallomimetic, Silylene, or Diboryne?Inorganic chemistry · 2026Article
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5 authors.
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Abstract
ConspectusOrbital correlation diagrams are central to chemistry. Based on the symmetry compatibility and orbital overlap amplitude, they link the energy-ordered frontier molecular orbitals (MOs) of reactants and products and have long been a powerful and essential tool for understanding chemical interactions (reactions) and molecular properties. The frontier MOs typically include the highest occupied MOs (HOMOs) and the lowest unoccupied MOs (LUMOs), along with a few nearby orbitals of the reactants. However, it is also known that some reactions cannot be well explained with a few frontier MOs. The main drawback of traditional orbital correlation diagrams is that the orbital energies of the reactants shown in the diagram are calculated assuming they are in free, isolated states. But orbital energy levels can be significantly shifted by external fields and the existence of neighboring molecules. In other words, orbital energy levels can be notably reshuffled when we put reactants "physically" (via electrostatic interactions, Pauli repulsion, and van der Waals interactions) together, even without "chemical" interactions (via orbital mixtures or electron transfers).Here, we introduce a novel concept, "in situ" orbital correlation, and demonstrate its applications. This concept is based on our developed block-localized wave function (BLW), which is the simplest variant of ab initio valence bond (VB) theory. The uniqueness of the BLW method lies in its ability to derive orbital energies of a molecule self-consistently in the presence of other species or external fields, as a BLW solution essentially corresponds to a hypothetical diabatic (or resonance) state, a mathematical construct in which all electron transfers between interacting species are "disabled". In such a way, we can correlate orbitals by considering the field (physical) effects from neighboring species even without any orbital (chemical) interactions.This "in situ" orbital correlation concept was first proposed in the study of the activation mechanism of CO by the diboryne compound B
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