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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| 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 |