Geminal Dicationic Ionic Liquids (GDILs) and Their Adsorption on Graphene Nanoflakes.

In this work, the configuration and stability of 15 geminal dicationic ionic liquids (GDILs) and their adsorption mechanism on the graphene nanoflake (GNF) are investigated using the density functional theory (DFT) method. We find that the interactions of dications ([DAm], [DIm], [DImDm], [DPy], and [DPyrr])) are stabilized near the anions ([BF], [PF], and [TfN]) in the most stable configurations of GDILs through electrostatic interactions, van der Waals (vdW) interactions, and hydrogen bonding (H-bonding). Our calculations show that the adsorption of the GDILs on the GNF is consistent with the charge transfer and occurs via X···π (X = N, O, F), C-H···π, and π···π noncovalent interactions, leading to a decrease in the strength of the intermolecular interactions between the dications and anions in the GDILs.

DFT study of interaction of Palladium Pd (n = 1-6) nanoparticles with deep eutectic solvents.

In this study, we use density functional theory (DFT) calculations to investigate the stability, reactivity and interactions of Palladium Pd (n = 1-6) nanoparticles with ChCl:U and ChCl:EG based deep eutectic solvents (DESs). We find that the DES … Pd complexes are stabilized by two types of binding; Pd-X anchoring bonds (X = N atom of -NH group in urea and [Cl] anion) and Pd…H-X (X = C, N and O) unconventional H-bonds. Analyses based on AIM, NBO, NCI, and EDA suggest that the anchoring bonds, which are electrostatic in nature are stronger than the unconventional H-bonds, which are van der Waals in nature.

Interaction of Cu, Ag and Au (n = 1-4) nanoparticles with ChCl:Urea deep eutectic solvent.

In this study, the interaction of noble metal nanoparticles (M, M = Cu, Ag, and Au; n = 1-4) with ChCl:Urea deep eutectic solvent was investigated using density functional theory (DFT) method. We find that ChCl:Urea mostly interact with the M nanoparticles through [Cl] anion ([Cl]…M) and nonconventional H-bonds of C-H⋯M and N-H⋯M. NBO, QTAIM, NCI and EDA analyses show that [Cl]…M interactions are stronger than the nonconventional H-bonds interactions.