A Density Functional Theory Study of the Structural Preferences of Type B Heteropentalene Mesomeric Betaines and Their Non‐Aromatic Azacyclooctatetraene Isomers
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.
Fields of Study & Subjects
Synthesis and Properties of Aromatic Compounds
Conducting polymers and applications
Advanced Chemical Physics Studies
Publication details
- Journal / source
- Journal of Heterocyclic Chemistry
- Volume
- 63
- Issue
- 5
- Pages
- 778–784
- Publication date
- 12 February 2026
- Language
- EN