Amine substitution into sulfuric acid – ammonia clusters
Item
Title (Dublin Core)
Amine substitution into sulfuric acid – ammonia clusters
Description (Dublin Core)
The substitution of ammonia by dimethylamine in sulfuric acid – ammonia – dimethylamine clusters was studied using a collision and evaporation dynamics model. Quantum chemical formation free energies were computed using B3LYP/CBSB7 for geometries and frequencies and RI-CC2/aug-cc-pV(T+d)Z for electronic energies. We first demonstrate the good performance of our method by a comparison with an experimental study investigating base substitution in positively charged clusters, and then continue by simulating base exchange in neutral clusters, which cannot be measured directly. Collisions of a dimethylamine molecule with an ammonia containing positively charged cluster result in the instantaneous evaporation of an ammonia molecule, while the dimethylamine molecule remains in the cluster. According to our simulations, a similar base exchange can take place in neutral clusters, although the overall process is more complicated. Neutral sulfuric acid – ammonia clusters are significantly less stable than their positively charged counterparts, resulting in a competition between cluster evaporation and base exchange.
Creator (Dublin Core)
Kupiainen, O.
Ortega, I. K.
Kurtén, T.
Vehkamäki, H.
Date (Dublin Core)
2018-01-15
Type (Dublin Core)
info:eu-repo/semantics/Text
Format (Dublin Core)
info:eu-repo/semantics/application/pdf
Identifier (Dublin Core)
10.5194/acp-12-3591-2012
https://acp.copernicus.org/articles/12/3591/2012/
Source (Dublin Core)
eISSN: 1680-7324
Language (Dublin Core)
eng
Relation (Dublin Core)
info:eu-repo/grantAgreement/EC/FP7/257360
Rights (Dublin Core)
info:eu-repo/semantics/openAccess
