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Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems
[Image: see text] Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. DFT remains the workhorse for modeling such extended macrocycles, when taking into account their size an...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | J Phys Chem A |
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| Κύριοι συγγραφείς: | , , , , , , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
American Chemical
Society
2020
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| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7307915/ https://ncbi.nlm.nih.gov/pubmed/32093467 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.9b10880 |
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