Congratulations to the Ph.D. student and member of the PCELL (Electron Linac Laboratory) on the publication of their research article in the journal ChemPhysChem

TitleHydrogen Bond-mediated Local Structure and Far-infrared Vibrational Frequencies in Imidazolium-based Ionic Liquid

Panat Nanthanasit, Michael Armstrong, Narupon Chattrapiban, Monchai Jitvisate, Piyarat Nimmanpipug and Sakhorn Rimjaem

Link: https://doi.org/10.1002/cphc.202500093

This study investigates hydrogen bonding and vibrational frequencies in the Far-infrared (FIR) region of the ionic liquid [Emim]⁺[NTf₂]⁻ using Classical Molecular Dynamics (CMD) and Density Functional Theory (DFT), along with experimental FTIR spectroscopy in the FIR range. The computational results reveal the presence of C−H···N, C−H···O, and C−H···F hydrogen bonds in this ionic liquid. The study also shows clearly separated vibrational modes corresponding to the cis- and trans-conformations of the anion in the FIR region. These findings are beneficial for the design and development of future practical applications, such as supercapacitors, lithium-ion batteries, and electrolytes in fuel cells.