AI Article Synopsis
- The study explored the properties of alkylpiperazine ionic liquids using propionate and lactate anions and their ability to interact with CO₂ molecules through density functional theory.
- Significant hydrogen bonding was observed due to anion-cation interactions, which altered structural and vibrational characteristics upon formation of pairs.
- A detailed analysis showed that these interactions are influenced by the alkyl chain length of cations but strongly depend on the presence of hydroxyl groups in anions, with propionate anions showing the strongest affinity for CO₂.
Article Abstract
The short-range properties of alkylpiperazine ionic liquids paired with propionate and lactate anions were analyzed and their affinity for CO₂ molecules studied using density functional theory. Anion-cation interactions led to the development of strong intermolecular hydrogen bonding through the cation amine position, as confirmed through variations in structural and vibrational properties upon pair formation. Topological analysis via the atoms-in-molecules approach revealed the development of intense bond and ring critical points in the intermolecular regions, which is in agreement with charge transfer from lone pairs in anion oxygen atoms of carboxylate groups through antibonding orbitals in cation amine groups. Such anion-cation interactions are weakly dependent on cation alkyl chain length but are remarkably affected by the presence of an anion hydroxyl group. Interactions with CO₂ molecules are stronger for anions than for cations, especially for propionate anions, and are also affected strongly by the anion hydroxyl group.
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| http://dx.doi.org/10.1007/s00894-014-2107-x | DOI Listing |
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