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PHYSICS AND CHEMISTRY OF LIQUIDS · 2019 · IF 1.526

Hydrogen bond interactions of dopamine hydrochloride with urea

Ping Zhang,Peng Peng,Bingbing Hou,Cuiping Zhai

The interactions of dopamine hydrochloride (DH) with urea were investigated by electrochemical cyclic voltammetry, density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) analysis. Changes of the oxidation/reduction peak potentials of DH in DH-urea-H2O systems indicated that the hydrogen bonds were formed between DH and urea. The DFT and QTAIM results confirmed that the hydrogen and oxygen atoms on phenolic hydroxyl groups, the hydrogen atoms on NH3+ and the aromatic ring of DH can form hydrogen bond with the oxygen and hydrogen atoms of urea. Moreover, the solution pH has an effect on the electrochemical behaviour of DH in the system.

CAS / MDL: 57-13-6

研究领域: 电化学 · 理论化学 · 药物化学

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JOURNAL OF MOLECULAR LIQUIDS · 2024 · IF 5.3

Combining experiments to elucidate carbon dioxide absorption in amino acid-anion based ionic liquids at the molecular level

Bingyi Han,Xiaoxiu Lun,Jing Zhang,Weifang Ma,Qunbo Qiao

Amino acid ionic liquids (AAILs) have good absorption performance for carbon dioxide (CO 2 ). However, there is no unified understanding of the absorption mechanism. In this study, synthesis and characterization of four ionic liquids (ILs) based on amino acid (aminate) anions, namely 1-butyl-3-methylimidazolium L-alaninate ([BMIm]Ala), 1-butyl-3-methylimidazolium arginate ([BMIm]Arg), 1-butyl-3-methylimidazolium glycinate ([BMIm]Gly) and 1-butyl-3-methylimidazolium lysinate ([BMIm]Lys), were accomplished, where the cation adopted was [BMIm] + . Further, their CO 2 absorption capacities were examined. The CO 2 molar uptake rankings for the investigated aminate-ILs are [BMIm]Arg > [BMIm]Lys > [BMIm]Gly > [BMIm]Ala, with [BMIm]Arg displaying stronger CO 2 absorption (0.85 mol CO 2 /mol IL under 10.0 bar). In contrast to non-functionalized ILs and amine functionalized cation ILs, the CO 2 solubility of as-synthesized aminate-ILs is higher. More importantly, the Quantum Theory of Atoms-in-Molecules (QTAIM) at the M06-2X/6-311++G(d, p) level was exploited to theoretically explore the CO 2 absorption mechanism and kinetics of the aminate-ILs. It was found that the alkyl chain length along with the quantity of amine (–NH 2 ) groups in aminate anions affected their absorption of CO 2 . Facilitated absorption of CO 2 was noted when the amine group quantity of ILs structures rose. The chemisorption nature was determined according to the enthalpy changes in the process of CO 2 capture. As suggested by the kinetic findings, [BMIm]Gly exhibited higher absorption rate of CO 2 compared to [BMIm]Ala, since the steric hindrance in the latter is higher because of an extra methyl group in the aminate chain. Additionally, topological exploration revealed that the C–N bond critical point had a covalent nature, indicating that CO 2 capture was a chemisorption event. In conclusion, based on the kinetic energy findings combined with the interaction and topological analyses, [BMIm]Arg was identified as the optimal candidate for CO 2 absorption from the thermodynamic and kinetic perspectives, which was consistent with the CO 2 absorption experiment. Finally, four other aminate-ILs were synthesized using 1-ethyl-3-methylimidazolium ([EMIm] + ) as a cation, namely 1-ethyl-3-methylimidazolium asparagine ([EMIm]Asn), 1-ethyl-3-methylimidazolium glutamine ([EMIm]Gln), 1-ethyl-3-methylimidazolium threonine ([EMIm]Thr) and 1-ethyl-3-methylimidazolium glutamic ([EMIm]Glu). The universality of the above conclusions was verified through theoretical calculations and CO 2 absorption experiments.

CAS / MDL: 75-05-8 64-17-5 67-56-1

研究领域: 化学 · 环境科学 · 材料科学

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Hydrogen bond interactions of dopamine hydrochloride with urea

Combining experiments to elucidate carbon dioxide absorption in amino acid-anion based ionic liquids at the molecular level