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

ABSTRACT: 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 ([BF₄]^-, [PF₆]^-, and [Tf₂N]^-) 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

SUBMITTER: Shakourian-Fard M 

PROVIDER: S-EPMC10882669 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature