Deciphering Infrared Spectra in TBA-CCl 4 Mixtures via a Hybrid MD-DFT Framework
Abstract
mixtures, it shows that the concentration-dependent IR changes are governed by the redistribution of cluster populations rather than simple hydrogen-bond weakening. Experimentally, this evolution is reflected mainly in band-shape changes and the gradual emergence of a high-frequency shoulder. Furthermore, we demonstrate that the complex features in the excess IR spectra arise not from a single dominant species but from the cooperative contributions of multiple coexisting hydrogen-bonded networks, specifically the competitive balance between the formation of small chain oligomers and the dissociation of large size clusters. This spectroscopically driven strategy provides a robust tool for deconvoluting molecular-level heterogeneity in complex condensed phases, effectively bridging the gap between atomistic simulations and spectroscopic observables.
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Advanced Chemical Physics Studies
Material Dynamics and Properties
Publication details
- Journal / source
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Volume
- 130
- Issue
- 19
- Pages
- 5097–5105
- Publication date
- 28 April 2026
- Language
- EN