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| Content Provider | Royal Society of Chemistry (RSC) |
|---|---|
| Author | Kurtén, Theo Olenius, Tinja Myllys, Nanna Halonen, Roope Elm, Jonas Vehkamäki, Hanna |
| Copyright Year | 2017 |
| Abstract | Using computational methods, we investigate the formation of atmospheric clusters consisting of sulfuric acid (SA) and 3-methyl-1,2,3-butanetricarboxylic acid (MBTCA), identified from α-pinene oxidation. The molecular structure of the clusters is obtained using three different DFT functionals (PW91, M06-2X and ωB97X-D) with the 6-31++G(d,p) basis set and the binding energies are calculated using a high level DLPNO-CCSD(T)/Def2-QZVPP method. The stability of the clusters is evaluated based on the calculated formation free energies. The interaction between MBTCA and sulfuric acid is found to be thermodynamically favourable and clusters consisting of 2–3 MBTCA and 2–3 SA molecules are found to be particularly stable. There is a large stabilization of the cluster when the amount of sulfuric acid–carboxylic acid hydrogen bonded interactions is maximized. The reaction free energies for forming the (MBTCA)2–3(SA)2–3 clusters are found to be similar in magnitude to those of the formation of the sulfuric acid–dimethylamine cluster. Using cluster kinetics calculations we identify that the growth of the clusters is essentially limited by a weak formation of the largest clusters studied, implying that other stabilizing vapours are required for stable cluster formation and growth. |
| Starting Page | 4877 |
| Ending Page | 4886 |
| Page Count | 10 |
| File Format | HTM / HTML PDF |
| ISSN | 14639076 |
| Volume Number | 19 |
| Issue Number | 6 |
| Journal | Physical Chemistry Chemical Physics |
| DOI | 10.1039/c6cp08127d |
| Language | English |
| Publisher | Royal Society of Chemistry |
| Access Restriction | Open |
| Subject Keyword | MBTCA Chemistry Hydrogen Alpha-Pinene DEF II |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Physical and Theoretical Chemistry |
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