TD-DFT Monitoring of the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over the Basque Country, Spain

• Tipo: Artigo em Revista Científica Internacional
• Data: 2021

Autores

González-Berdullas, P (Autor) Outra; Pinto da Silva, L (Autor) FCUP

Revista

A Revista está pendente de validação pelos Serviços Administrativos.

Título: Sustainable Chemistry

Vol. 23

Páginas: 599-609

Projetos Associados

ChemiTumorTher - Quimioluminescência Marinha como uma Terapia Anticancro de Amplo Espectro com uma Selectividade e Actividade Tumoral Melhorada

Outras Informações

ID Authenticus: P-00V-N44

DOI: 10.3390/suschem2040033

Abstract (EN): <jats:p>Brown carbon is a type of carbonaceous aerosol with strong light absorption in the ultraviolet and visible wavelengths that leads to radiative forcing. However, it is difficult to correlate the chemical composition of brown carbon with its atmospheric light absorption properties, which translates into significant uncertainty. Thus, a time-dependent density functional theory (TD-DFT) approach was used to model the real-world absorption properties of 14 polycyclic aromatic hydrocarbons (PAHs) over three regions of the Basque Country (Spain): Bilbao, Urretxu, and Azpeitia. The data were corrected for atmospheric concentration. The results show that the absorption spectra over each region are qualitatively identical, with the absorption intensities being significantly higher over Bilbao than over Azpeitia and Urretxu. Furthermore, it was found that the light absorption by PAHs should be more relevant for radiative forcing when it occurs at UVA and (sub)visible wavelengths. Finally, among the 14 studied PAHs, benzo[b]fluoranthene, pyrene, fluoranthene, benzo[a]pyrene, and benzo[k]fluoranthene and benzoperylene were identified as the molecules with larger contributions to radiative forcing.</jats:p>

Idioma: Inglês

Tipo (Avaliação Docente): Científica