SO₂ Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion Network.

ABSTRACT: We have carried out an ab initio molecular dynamics study on the sulfur dioxide (SO₂) solvation in 1-ethyl-3-methylimidazolium thiocyanate for which we have observed that both cations and anions play an essential role in the solvation of SO₂. Whereas, the anions tend to form a thiocyanate- and much less often an isothiocyanate-SO₂ adduct, the cations create a "cage" around SO₂ with those groups of atoms that donate weak interactions like the alkyl hydrogen atoms as well as the heavy atoms of the [Formula: see text]-system. Despite these similarities between the solvation of SO₂ and CO₂ in ionic liquids, an essential difference was observed with respect to the acidic protons. Whereas CO₂ avoids accepting hydrogen b

SUBMITTER: Firaha DS 

PROVIDER: S-EPMC4412831 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature