A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere

Autor(es)

Medeiros, Flavio Soares ; Oliveira, Kelson M. T. ; Canuto, Sylvio ; Chaudhuri, Puspitapallab

• Tipo de documento: Artigo Científico
• Fonte: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1233, p. 11-pg., 2024-01-27.

Resumo

Perfluoroalkyl substances (PFASs) including Perfluoroalkyl acids (PFAAs), known for their chemical and thermal stability, are widely used in many industrial applications. However, their toxicity and bioaccumulative potential raise environmental and health concerns. PFAAs like Perfluoroalkyl carboxylic acids (PFCAs), detected in atmospheric aerosols, pose risks due to their long-range dispersion. Employing DFT we investigate the interactions of Perfluoropropionic acid (PFPA), a persistent organic pollutant, with atmospheric molecules like Sulfuric acid (SA) and monoethanolamine (MEA). Performing a systematic quantum -chemical analysis on structural and thermochemical properties of various ternary PFPA-SA-MEA clusters, we observe that PFPA forms stable hydrogen -bonded molecular clusters with SA and MEA which may facilitate its propagation in the atmosphere. The presence of both SA and MEA is essential to enhance the interaction capacity of PFPA in ambient condition as indicated by the calculated binding energies. A significant increase in scattering intensities of solar radiation is observed when PFPA forms clusters. (AU)

• Processo FAPESP: 14/50983-3 - INCT 2014: fluidos complexos
• Beneficiário: Antonio Martins Figueiredo Neto
• Modalidade de apoio: Auxílio à Pesquisa - Temático