ArticleThe Journal of organic chemistry2025
HOMAc: A Parameterization of the Harmonic Oscillator Model of Aromaticity (HOMA) That Includes Antiaromaticity.
Article in The Journal of organic chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Aromaticity recovery as a driving force for electron transfer and radical addition in 5-hydroxy-1,4-naphthoquinone derivatives.RSC advances · 2026Article
- Anisotropic compression and trigger-bond identification in a fused heterocyclic energetic crystal under high pressure up to 10 GPa.Journal of molecular modeling · 2026Article
- How to evaluate aromaticity under pressure? Benzene as a benchmark system.Chemical science · 2026Article
- Stabilization of the Benzene Radical Trianion in an Inverse-Sandwich Yttrium Complex.Angewandte Chemie (International ed. in English) · 2026Article
- Twisted 1- and 2-Azaperopyrenes: Synthesis, Structure, and Properties.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Oxidation of a Dihydrophenazine Molecular Wire Attenuates Molecular Conductance.Journal of the American Chemical Society · 2026Article
- Influence of Dimerization on Aromaticity in Benzene and Heteroaromatic Rings.The Journal of organic chemistry · 2026Article
- Reaction of Diethyl 2‑Hydroxyazulene-1,3-dicarboxylate with Metal Acetates and Alkoxides: Metal Complex Formation and Transesterification.ACS omega · 2025Article
- Imidazo[1,5-a]pyridines - A Versatile Platform for Structurally Distinct N-Heterocyclic Olefins and π-Extended Heterocycles.Angewandte Chemie (International ed. in English) · 2025Article
- On the aromaticity and photophysics of 1-arylbenzo[Beilstein journal of organic chemistry · 2025Article
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3 authors.
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Abstract
The harmonic oscillator model of aromaticity (HOMA) offers a straightforward route to quantifying aromaticity that requires no other information than the bond lengths of the conjugated ring in question. Given that such information is often readily obtainable from quantum-chemical calculations, it is pertinent to improve this parametrized model as much as possible. Here, a new version of HOMA is presented where, atypically, the corresponding parameters are derived from the actual bond lengths of both aromatic and antiaromatic (rather than nonaromatic) reference compounds, as calculated with a high-level method. The resulting model, which we denote HOMAc, covers CC, CN, NN, and CO bonds and is tested at eight different levels of theory for 45 (single-ring, multi-ring, carbocyclic, N,O-heterocyclic) molecules across the aromatic-antiaromatic spectrum. Thereby, it is found that HOMAc provides a description of aromaticity and antiaromaticity in better accord with magnetic, energetic, and π-delocalization-based reference data than does the standard parametrization of HOMA. Altogether, the results highlight the possibility to realize more reliable geometry-based probing of (anti)aromaticity with the use of HOMAc and with substantial freedom in the choice of quantum-chemical method.
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