On the influence of water on THz vibrational spectral features of molecular crystals
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Phase transformation under dehydration of α-lactose monohydrate, experimentally followed with TeraHertz spectroscopy and analyzed by periodic DFT computations.
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The 1.37 THz absorption peak is better modeled by a doublet, which was observed in DFT simulations, as is the 1.8 THz peak.
“due to theoretical considerations [37], we decided to replace the Lorentz model for the 1 . 37 THz absorption peak by a doublet (which was observed in DFT simulations), as well as the 1 . 8 THz peak and fitted them.”
From A New Metric for the Comparison of Permittivity Models in Terahertz Time-Domain Spectroscopy (2024) · cites this paper as [37]
Section 3.4.4 (p. 11) suggests that the 1.37 THz peak may result from overlapping calculated modes at 1.29 and 1.46 THz, providing a theoretical reason to consider two components. The paper does not establish that a doublet fits that peak better, and its discussion of the 1.8 THz peak (Section 3.4.4, p. 10) does not identify it as a doublet. The decision to change the fitting model belongs to the citing authors. (LLM, conf=0.84)
Experimental — accuracy not yet measuredRecent investigations [37] compared DFT simulations of crystal structures across various lactose polymorphs, aligning them with experimental data using boundary periodic conditions [38].
“Recent investigations [37] have contributed to this area by comparing DFT simulations of crystal structures across various lactose polymorphs, aligning them with experimental data using boundary periodic conditions [38].”
From A New Metric for the Comparison of Permittivity Models in Terahertz Time-Domain Spectroscopy (2024) · cites this paper as [37]
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- Authors
- Mitryukovskiy, S., Vanpoucke, D. E. P., Bai, Y., Hannotte, T., Lavancier, M., Hourlier, D., Roos, G., & Peretti, R.
- Affiliations
- Centre National de la Recherche Scientifique (FR)
- Maastricht University (NL)
- Corresponding author
- Peretti, Romain
- ORCID
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2022
- Volume
- 24
- Issue
- 10
- Pages
- 6107-6125
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W4212914805
- Cited by
- 28
- References
- 99
- Citations by year
- 2026: 6 · 2025: 8 · 2024: 2 · 2023: 6 · 2022: 6
- FWCI
- 1.51
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Locations
- Physical Chemistry Chemical Physics (publishedVersion, cc-by)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- HAL (submittedVersion, other-oa)
- Document Server@UHasselt (UHasselt) (submittedVersion, other-oa)
- Figshare (submittedVersion, cc-by)
- LillOA (Université de Lille (University Of Lille)) (submittedVersion, other-oa)
- Research Publications (Maastricht University) (submittedVersion, cc-by)
- arXiv (Cornell University)
- Funders
- Région Hauts-de-France (Thortrov)
- Agence Nationale de la Recherche (ANR-11-EQPX-0025, ANR-11-EQPX-0015)
- Topics
- Physical Sciences › Engineering › Electrical and Electronic Engineering › Terahertz technology and applications
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Crystallography and molecular interactions
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Keywords
- terahertz spectroscopy, molecular crystals, lactose, water incorporation, hydration, collective vibrations, crystal transformation, dehydration, crystal conformation, anhydrous phase, molecular assembly
- MeSH terms
- Molecular Conformation, Vibration, Water, Terahertz Spectroscopy
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