Probing hydrogen-bond networks in plastic crystals with terahertz and infrared spectroscopy

Date Published
08/2022
Publication Type
Journal Article
Authors
DOI
10.1016/j.xcrp.2022.100988
Abstract

A molecular-level understanding of phase changes in hydrogen-bonded solid-state systems is of great importance in fields spanning thermal science to medical therapeutics. Polyols have recently emerged as prime targets for deployment, given their versatility in phase-induced changes, and occupy a deep space in eutectic solvents. Here, we explore the hydrogen-bond network of neopentyl glycol (NPG) with terahertz time-domain spectroscopyattenuated total reflection spectroscopy in the far- and mid-infrared regions augmented by electronic structure calculations. A picture emerges where vibrational spectroscopy can exquisitely probe a crystalline to amorphous solid-solid phase transition while spectroscopy in the mid-infrared region provides a molecular picture of the phase transition. These methods are then applied to understand the thermal properties and phase changes in NPG upon incorporation of bis(trifluoromethane)-sulfonimide lithium salt, to demonstrate that vibrational spectroscopy can directly probe the disruption of hydrogen-bond networks in plastic crystals.

Journal
Cell Reports Physical Science
Volume
3
Year of Publication
2022
Issue
8
Pagination
100988
ISSN Number
26663864
URL
Short Title
Cell Reports Physical Science
Organizations
Research Areas
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