Density functional theory explores thermodynamic stabilities of mesomeric betaines and their azacyclooctatetraene isomers, suggesting limited isomer interconversion.
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.
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Bell et al. (2026) studied this question.
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