Understanding X-ray Photoelectron Spectra of Ionic Liquids: Experiments and Simulations of 1-Butyl-3-methylimidazolium Thiocyanate.

ABSTRACT: We demonstrate a combined experimental and computational approach to probe the electronic structure and atomic environment of an ionic liquid, based on core level binding energies. The 1-butyl-3-methylimidazolium thiocyanate [C₄C₁Im][SCN] ionic liquid was studied using ab initio molecular dynamics, and results were compared against previously published and new experimental X-ray photoelectron spectroscopy (XPS) data. The long-held assumption that initial-state effects in XPS dominate the measured binding energies is proven correct, which validates the established premise that the ground state electronic structure of the ionic liquid can be inferred directly from XPS measurements. A regression model based upon site electrostatic potentials and intramolecular bond lengt

SUBMITTER: Gousseva E 

PROVIDER: S-EPMC9761679 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature