From Hückel to Clar: a block-localized description of aromatic systems
Abstract We report a local description of extended aromatic systems using Clar formalism embedded in Valence Bond-like calculations. We disclose a new implementation of our HuLiS (Hückel/Lewis) program that considers blocks of electrons in addition to bonds and lone pairs/radical centers. The method is based on the Hückel approximation for both the empirical hamiltonian and the atomic orbital orthogonality constraint.
Authors
- Yannick Carissan (ORCID: https://orcid.org/0000-0002-9876-0272)
- Nicolas Goudard
- Denis Hagebaum‐Reignier (ORCID: https://orcid.org/0000-0001-8761-1047)
- Stéphane Humbel (ORCID: https://orcid.org/0000-0001-5405-1848)
- Fabien Barrois
Institutions
- Centre National de la Recherche Scientifique (FR)
- Institut des Sciences Moléculaires de Marseille (FR)
Publication Details
- Journal
- Pure and Applied Chemistry
- Published
- 2025-06-13
- DOI
- https://doi.org/10.1515/pac-2025-0495
- Primary Topic
- Synthesis and Properties of Aromatic Compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.00