Abstract
I have explored the structural features and the dynamics of triethylammonium acetate by means of semi-empirical (density functional tight binding, DFTB) molecular dynamics. I find that the results from the present simulations agree with recent experimental determinations with only few minor differences in the structural interpretation. A mixture of triethylamine and acetic acid does not form an ionic liquid, but gives rise to a very complex system where ionization is only a partial process affecting only few molecules (1 over 4 experimentally). I have also found that the few ionic couples are stable and remain mainly embedded inside the AcOH neutral moiety.
Highlights
Protic ionic liquids (PILs) [1,2,3] are members of the class of materials known as ionic liquids (ILs), which are highly ionized substances with melting temperatures below 100 ◦ C
The density functional tight binding (DFTB) method has been successfully applied to a large number of chemical systems ranging from metallic nanoparticles to ionic liquids [34,35,36]
A correct evaluation of the proton affinities (PAs) is a crucial test of the ability of the employed semiempirical scheme to reproduce the thermodynamic of the proton detachment/attachment processes that I expect to be the leitmotiv in the simulations
Summary
Protic ionic liquids (PILs) [1,2,3] are members of the class of materials known as ionic liquids (ILs), which are highly ionized substances with melting temperatures below 100 ◦ C. If the difference in pKa is small (
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