Cargando…
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...
| Autores principales: | , , |
|---|---|
| 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 |