A molecular understanding of the interaction of typical aromatic acids with common aerosol nucleation precursors and their atmospheric implications.

ABSTRACT: Aromatic acids, which are generated from numerous anthropogenic emissions and secondary transformations, have been considered to play a crucial role in new particle formation. In this study, we performed theoretical calculations at the PW91PW91/6-311++G(3df,3pd) level to investigate the interaction between typical aromatic acids namely benzoic acid (BA), phenylacetic acid (PAA), phthalic acid (PA), isophthalic acid (mPA), and terephthalic acid (PTA) and common atmospheric nucleation precursors namely sulfuric acid (SA), water (H₂O), ammonia (NH₃), methylamine (MA), dimethylamine (DMA), and trimethylamine (TMA). The geometric analysis, Gibbs free energy analysis, OH/NH-stretching vibrational frequency calculation, and atoms in molecules (AIM) analysis were conducted to

SUBMITTER: Wang H 

PROVIDER: S-EPMC9075000 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature