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  • Structural Features of Triethylammonium Acetate through Molecular Dynamics.

Structural Features of Triethylammonium Acetate through Molecular Dynamics.

Molecules (Basel, Switzerland) (2020-04-05)
Enrico Bodo
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.

MATERIALS
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Product Description

Millipore
Triethylammonium Acetate, 1 M Solution, Ready-to-use buffer solution used for the purification of chemically synthesized oligonucleotides by HPLC. Has a pH of 7.0.