Accurate Vertical Excitation Energies of BODIPY/Aza-BODIPY Derivatives from Excited-State Mean-Field Calculations

[Image: see text] We report a benchmark study of vertical excitation energies and oscillator strengths for the HOMO → LUMO transitions of 17 boron–dipyrromethene (BODIPY) structures, showing a large variety of ring sizes and substituents. Results obtained at the time-dependent density functional the...

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Detalles Bibliográficos
Autores principales: Toffoli, Daniele, Quarin, Matteo, Fronzoni, Giovanna, Stener, Mauro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9574914/
https://www.ncbi.nlm.nih.gov/pubmed/36173265
http://dx.doi.org/10.1021/acs.jpca.2c04473

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9574914/
https://www.ncbi.nlm.nih.gov/pubmed/36173265
http://dx.doi.org/10.1021/acs.jpca.2c04473

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