Nitroalkene reduction in deep eutectic solvents promoted by BH3NH3.
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ABSTRACT:
SUBMITTER: Faverio C
PROVIDER: S-EPMC8111428 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:Deep eutectic solvents are a new class of green solvents that are being explored as an alternative for used nuclear fuel and critical material recycling. However, there is a paucity of knowledge regarding metal behavior in them. This paper explores the underlying chemistry of rare-earth elements in choline chloride-based deep eutectic solvents by using a multi-technique spectroscopic methodology. Results show that speciation is highly dependent on the choice of the hydrogen-bond donor. Collected EXAFS data showed Ln3+ coordination with ethylene glycol and urea in their respective solvents and coordination with chloride in the lactic acid system. Generalized coordination environments were determined to be [LnL4-5], [LnL7-10], and [LnL5-6] in the ethylene glycol, urea, and lactic acid systems, respectively. Collected UV/vis spectra for Nd3+ and Er3+ showed variations with changing solvents, showing that Ln-Cl interactions do not dominate in these systems. Luminescence studies were consistent, showing varying emission spectra with varying solvent systems. The shortest luminescent lifetimes were observed in the choline chloride-ethylene glycol deep eutectic solvent, suggesting coordination through O-H groups. Combining all collected data allowed Eu3+ coordination geometries to be assigned.
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Project description:Hydrophobic deep eutectic solvents (DESs) have recently gained much attention as water-immiscible solvents for a wide range of applications. However, very few studies exist in which the hydrophobicity of these DESs is quantified. In this work, the interfacial properties of hydrophobic DESs with water were computed at various temperatures using molecular dynamics simulations. The considered DESs were tetrabutylammonium chloride-decanoic acid (TBAC-dec) with a molar ratio of 1:2, thymol-decanoic acid (Thy-dec) with a molar ratio of 1:2, and dl-menthol-decanoic acid (Men-dec) with a molar ratio of 2:1. The following properties were investigated in detail: interfacial tensions, water-in-DES solubilities (and salt-in-water solubilities for TBAC-dec/water), density profiles, and the number densities of hydrogen bonds. Different ionic charge scaling factors were used for TBAC-dec. Thy-dec and Men-dec showed a high level of hydrophobicity with negligible computed water-in-DES solubilities. For charge scaling factors of 0.7 and 1 for the thymol and decanoic acid components of Thy-dec, the computed interfacial tensions of the DESs are in the following order: TBAC-dec (ca. 4 mN m-1) < Thy-dec (20 mN m-1) < Men-dec (26 mN m-1). The two sets of charge scaling factors for Thy-dec did not lead to different density profiles but resulted in considerable differences in the DES/water interfacial tensions due to different numbers of decanoic acid-water hydrogen bonds at the interfaces. Large peaks were observed for the density profiles of (the hydroxyl oxygen of) decanoic acid at the interfaces of all DES/water mixtures, indicating a preferential alignment of the oxygen atoms of decanoic acid toward the aqueous phase.
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