Comment on “Understanding the infrared spectrum of the protic ionic liquid [DEMA][TfO] by atomistic simulations” by F. Parisi, Y. Chen, K. Wippermann, C. Korte, P. M. Kowalski, M. Eikerling and C. Rodenbücher, Phys. Chem. Chem. Phys. , 2024, 26 , 28037
Abstract
, 28037-28045) misassigned the infrared spectrum of liquid diethylmethylammonium triflate (DEMA TfO), a room-temperature ionic liquid. Results from a fresh simulation similar to theirs are shown here, to explain the error and probe the related question of the degree of hydrogen bonding (there does appear to be some). The two peaks in the NH stretch region are due to intensity borrowing (Fermi resonance) from the one NH stretch fundamental by overtone or combination state(s) involving the NH bend.
Fields of Study & Subjects
Ionic liquids properties and applications
Spectroscopy and Quantum Chemical Studies
Advanced Chemical Physics Studies
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 7
- Pages
- 4967–4970
- Publication date
- 1 January 2026
- Language
- EN