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...

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Detalles Bibliográficos
Autores principales: Woller, Tatiana, Banerjee, Ambar, Sylvetsky, Nitai, Santra, Golokesh, Deraet, Xavier, De Proft, Frank, Martin, Jan M. L., Alonso, Mercedes
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

Internet

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

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