Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?

Systematic scrutiny is carried out of the ability of multicentre bond indices and the NOEL-based similarity index d(AB) to serve as excited-state aromaticity criteria. These indices were calculated using state-optimized complete active-space self-consistent field wavefunctions for several low-lying...

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Detalles Bibliográficos
Autores principales: Ponec, Robert, Cooper, David L., Karadakov, Peter B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7587523/
https://www.ncbi.nlm.nih.gov/pubmed/33086580
http://dx.doi.org/10.3390/molecules25204791

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7587523/
https://www.ncbi.nlm.nih.gov/pubmed/33086580
http://dx.doi.org/10.3390/molecules25204791

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