Cargando…
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...
| Autores principales: | , , , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7307915/ https://www.ncbi.nlm.nih.gov/pubmed/32093467 http://dx.doi.org/10.1021/acs.jpca.9b10880 |