Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study

We investigate the role of Kekulé and non-Kekulé structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method for the study of large ground-state systems with...

Descripción completa

Detalles Bibliográficos
Autores principales: Yeh, Chia-Nan, Chai, Jeng-Da
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4960612/
https://www.ncbi.nlm.nih.gov/pubmed/27457289
http://dx.doi.org/10.1038/srep30562

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4960612/
https://www.ncbi.nlm.nih.gov/pubmed/27457289
http://dx.doi.org/10.1038/srep30562

Ejemplares similares