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A Density Functional Theory Study of the Structural Preferences of Type B Heteropentalene Mesomeric Betaines and Their Non‐Aromatic Azacyclooctatetraene Isomers

Year: 2026

Type: article

Abstract: ABSTRACT Density Functional Theory (DFT) has been used to explore the relative thermodynamic stabilities of a series of Type B heteropentalene mesomeric betaines (HMBs) 1a‐c and their corresponding azacyclooctatetraene isomers 2a‐c . The results of these calculations suggest that (a) the interconversion of most pairs of isomers is unlikely to occur and (b) the HOMO/LUMO energy difference in the HMBs suggests they might have a role in reducing the band gaps of known Type B HMB conducting polymers.

Source: Journal of Heterocyclic Chemistry

DOI: 10.1002/jhet.70174

Authors: Jake Bell, Mark T. Sims, Stephen P. Stanforth

Institution: Northumbria University

Language: English

Topic: Synthesis and Properties of Aromatic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,400

OpenAlex ID: W7128689596

FWCI:

Cites: 24

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