Do certain imidazolium-based ionic liquid ion pairs/mordenite capture H2S by conformational traps? An ONIOM-DFT study was written by Izquierdo, Rodolfo;Chacon, Gustavo;Cubillan, Nestor;Stassen, Hubert. And the article was included in Microporous and Mesoporous Materials in 2022.Formula: C7H13ClN2 This article mentions the following:
We present detailed ONIOM(ωB97X-D:PM6) calculations for the formation mechanism of novel composites combining protonic mordenites (H-MOR) with various ionic liquids: 1,3-dimethyl-imidazolium chloride [MMIm]Cl, 1-ethyl-3-methyl-imidazolium chloride [EMIm]Cl; 1-methyl-3-propyl-imidazolium chloride [PMIm]Cl; 1-butyl-3-methyl-imidazolium chloride [BMIm]Cl, 1-(2-hydroxyethyl)-3-methyl-imidazolium chloride [HEMIm]Cl, 1,3-dimethyl-1,3,2-diazasilolium chloride [MMSiN]Cl, and 1,3-dimethyl-1,3-diphospholium chloride [MMPP]Cl. The most feasible [M]-MOR formation mechanism ([M]+ = [MMIm]+, [EMIm]+, [PMIm]+, [BMIm]+, [HEMIm]+, [MMSiN]+ [MMPP]+) involves an ion exchange at the T4O10 position favoring the isolation of a minimal number of [M]+ isomers (i.e., conformational traps). The interaction of these [M]-MOR composites with pollutant gases has afterward been evaluated. Among the studied systems, [EMIm]-MOR and [HEMIm]-MOR present electronic and steric conditions for potential applications in gas separation, capture, and storage (H2 and H2S). The H-MOR framework exhibits two structural conformers with the [HEMIm]+ cation in the confined space. Both, the MOR-T4O10-[HEMIm] and MOR-T4O10-[HEMIm]HB conformers, interconvert by a dynamic equilibrium with a transition state MOR-T4O10-TS1 acting as a conformational switch (Image 1-Image 2) that selectively recognizes and captures H2S through a plier-like conformation. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Formula: C7H13ClN2).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. The solubility of imidazoles in ethers is lower than that in alcohols and decreases with increasing chain length of the ethers . In contrast, the solubility of benzimidazoles in alcohols (C3–C6) is higher than in water and generally decreases with a Imidazole has been usedin the lysis, wash and elution buffer for the purification of histidine tagged Sonic Hedgehog(shh-N) protein, in elution buffer in stepwise gradient for the purification of histidine tagged aldo keto reductases using nickel affinity chromatography, as a component of homogenization buffer for the purification of phagosomal compartments from dendritic cells.Formula: C7H13ClN2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem