Bond-Length Alternation as a Structural Coordinate for Electronic Regime Crossover in Indophenines
⟩), all converging within a narrow BLA window. Frontier natural orbitals exhibit a progressive loss of classical bonding-antibonding complementarity and the emergence of a quasi-degenerate symmetry-related frontier pair. These results identify BLA as a practical structural parameter for classifying electronic regimes within this indophenine family and suggest that related quinoidal π-frameworks may exhibit similar structure-electronic correlations.
Authors
- Jônatas Faleiro Berbigier (ORCID: https://orcid.org/0000-0003-2736-2100)
- Dwight S. Seferos (ORCID: https://orcid.org/0000-0001-8742-8058)
Institutions
- University of Toronto (CA)
- Miller Group (Canada) (CA)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2026-04-21
- DOI
- https://doi.org/10.1021/acs.jpca.6c01611
- Primary Topic
- Synthesis and Properties of Aromatic Compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Ontario Research Foundation
- Canada Foundation for Innovation
- Alliance de recherche numérique du Canada
- Natural Sciences and Engineering Research Council of Canada