Comparative Computational Study of Electronic Excitations of Neutral and Charged Small Oligothiophenes and Their Extrapolations Based on Simple Models

[Image: see text] This work reports electronic excitation energies of neutral and charged oligothiophenes (OT(n)) with repeat unit n = 2–6 computed by routinely used semiempirical and time-dependent density functional theory (TD-DFT) methods. More specifically, for OT(n), OT(n)(+), and OT(n)(–), we...

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Detalles Bibliográficos
Autores principales: Kowalczyk, Marta, Chen, Ning, Jang, Seogjoo J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648384/
https://www.ncbi.nlm.nih.gov/pubmed/31459728
http://dx.doi.org/10.1021/acsomega.8b02972

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648384/
https://www.ncbi.nlm.nih.gov/pubmed/31459728
http://dx.doi.org/10.1021/acsomega.8b02972

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