화학공학소재연구정보센터
Chemical Physics Letters, Vol.706, 175-181, 2018
Clustering of highly oxidized organic acid with atmospheric NO3- and HSO4- ions and neutral species: Thermochemistry and implications to new particle formation
Molecular clusters containing the selected highly oxidized molecule (HOM) C10H14O7, 2-Methyl-5-[(1S, 2S, 3R)-1,2,3,4-tetrahydroxybutyl]-3-furoic acid, and common trace neutral and ionic atmospheric species, such as H2SO4, NH3, H2O, methylamine and dimethylamine molecules and airborne HSO4- and NO3- ions, have been investigated using the Density Functional Theory. Optimization of geometries have been conducted at PW91PW91 level using 6-311++ G(3df, 3pd) basis set. The results have been discussed in terms of structural, energetic, and atmospheric perspectives. It is shown that the C10H14O7 may impact new particle formation by forming stable hydrogen-bonded clusters with ionic and neutral species such as strongly bonded HOM-NO3- organonitrates (ONs) and HOM-HSO4- complexes and, possibly, HOMH2SO4-amine clusters. (C) 2018 Published by Elsevier B.V.