Cited by 29Terahertz technology and applicationsCrystallography and molecular interactionsSpectroscopy and Quantum Chemical Studies

On the influence of water on THz vibrational spectral features of molecular crystals

Open access
Mitryukovskiy, Sergey, Vanpoucke, Danny E. P., Bai, Yue, Hannotte, Théo, Lavancier, Mélanie, Hourlier, Djamila, Roos, Goedele, Peretti, Romain·2022·Physical Chemistry Chemical Physics

Abstract

Phase transformation under dehydration of α-lactose monohydrate, experimentally followed with TeraHertz spectroscopy and analyzed by periodic DFT computations.

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Registry

Crossref · 10.1039/d1cp03261e

Cites

99 of 99 references verified0 citation errors · 0 not checkable

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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 measured
  • Recent 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].”

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Cites

Flagged first, then by citations

Research works printed but not linked: 25

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Cited by

Sorted by citations

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
Venue
Physical Chemistry Chemical Physics
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
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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