ArticleThe journal of physical chemistry. A2023
Extremely Long C-C Bonds Predicted beyond 2.0 Å.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Theoretical study of electric field effects on C-C bond vibrations and optical behavior of acrylonitrile.Journal of molecular modeling · 2026Article
- From nonpolar to polar: the reconstruction mechanism of electronic structure in alkane C-C bonds induced by fluorine substitution.Journal of molecular modeling · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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Abstract
A number of conjugated molecules are designed with extremely long single C-C bonds beyond 2.0 Å. Some of the investigated molecules are based on analogues to the recently discovered molecule by Kubo et al. These bonds are analyzed by a variety of indices in addition to their equilibrium bond length including the Wiberg bond index, bond dissociation energy (BDE), and measures of diradicaloid character. All unrestricted DFT calculations indicate no diradical character supported by high-level multireference calculations. Finally,
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Registered trials
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