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Quantification of the Helicality of Helical Molecular Orbitals
[Image: see text] The frontier molecular orbital (MO) topology of linear carbon molecules, such as polyynes, can be visually identified as helices. However, there is no clear way to quantify the helical curvature of these π-MOs, and it is thus challenging to quantify correlations between the helical...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8450904/ https://www.ncbi.nlm.nih.gov/pubmed/34491758 http://dx.doi.org/10.1021/acs.jpca.1c05799 |