TD-DFT Monitoring of the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over the Basque Country, Spain
| Autor: | Luís Pinto da Silva, Patricia González-Berdullas |
|---|---|
| Přispěvatelé: | Faculdade de Ciências |
| Rok vydání: | 2021 |
| Předmět: |
Fluoranthene
radiative forcing absorption spectra Absorption spectroscopy Chemical technology polycyclic aromatic hydrocarbons organic aerosols Analytical chemistry TP1-1185 Radiative forcing medicine.disease_cause Environmental technology. Sanitary engineering chemistry.chemical_compound chemistry brown carbon medicine Pyrene Density functional theory Absorption (electromagnetic radiation) TD1-1066 density functional theory Ultraviolet Visible spectrum |
| Zdroj: | Sustainable Chemistry Volume 2 Issue 4 Pages 33-609 Sustainable Chemistry, Vol 2, Iss 33, Pp 599-609 (2021) |
| ISSN: | 2673-4079 |
| DOI: | 10.3390/suschem2040033 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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