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AuthorSanz, Virginia
AuthorAlcalde, Rafael
AuthorAtilhan, Mert
AuthorAparicio, Santiago
Available date2016-05-26T12:20:02Z
Publication Date2014-03
Publication NameJournal of Molecular Modeling
CitationSanz, V., Alcalde, R., Atilhan, M., Aparicio, S. "Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2" (2014) Journal of Molecular Modeling, 20 (3)
ISSN1610-2940
URIhttp://dx.doi.org/10.1007/s00894-014-2107-x
URIhttp://hdl.handle.net/10576/4580
AbstractThe short-range properties of alkylpiperazine ionic liquids paired with propionate and lactate anions were analyzed and their affinity for CO 2 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.
Languageen
PublisherSpringer Verlag
SubjectAtoms-in-molecules
SubjectNatural bond orbitals
SubjectPiperazine
SubjectQuantum chemistry
SubjectAnions
SubjectCarbon Dioxide
SubjectCations
SubjectHydrogen Bonding
SubjectIonic Liquids
SubjectMolecular Structure
SubjectQuantum Theory
SubjectVibration
TitleInsights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2
TypeArticle
Issue Number3
Volume Number20


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