Title :

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

Author(s) :

Mitryukovskiy, Sergey [Auteur]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Vanpoucke, Danny E. P. [Auteur]
Hasselt University [UHasselt]
Bai, Yue [Auteur]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Hannotte, Théo [Auteur]
Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520
Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520
Lavancier, Mélanie [Auteur]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Hourlier, Djamila [Auteur]
Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520
Roos, Goedele [Auteur]
Unité de Glycobiologie Structurale et Fonctionnelle (UGSF) - UMR 8576
Peretti, Romain [Auteur]
Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520

Journal title :

Physical Chemistry Chemical Physics

Abbreviated title :

Phys. Chem. Chem. Phys.

Volume number :

24

Pages :

6107-6125

Publisher :

Royal Society of Chemistry (RSC)

Publication date :

2022

ISSN :

1463-9076

HAL domain(s) :

Sciences du Vivant [q-bio]

English abstract : [en]

The nanoscale structure of molecular assemblies plays a major role in many (μ)-biological mechanisms. Molecular crystals are one of the most simple of these assemblies and are widely used in a variety of applications from ...
Show more >The nanoscale structure of molecular assemblies plays a major role in many (μ)-biological mechanisms. Molecular crystals are one of the most simple of these assemblies and are widely used in a variety of applications from pharmaceuticals and agrochemicals, to nutraceuticals and cosmetics. The collective vibrations in such molecular crystals can be probed using terahertz spectroscopy, providing unique characteristic spectral fingerprints. However, the association of the spectral features to the crystal conformation, crystal phase and its environment is a difficult task. We present a combined computational–experimental study on the incorporation of water in lactose molecular crystals, and show how simulations can be used to associate spectral features in the THz region to crystal conformations and phases. Using periodic DFT simulations of lactose molecular crystals, the role of water in the observed lactose THz spectrum is clarified, presenting both direct and indirect contributions. A specific experimental setup is built to allow the controlled heating and corresponding dehydration of the sample, providing the monitoring of the crystal phase transformation dynamics. Besides the observation that lactose phases and phase transformation appear to be more complex than previously thought – including several crystal forms in a single phase and a non-negligible water content in the so-called anhydrous phase – we draw two main conclusions from this study. Firstly, THz modes are spread over more than one molecule and require periodic computation rather than a gas-phase one. Secondly, hydration water does not only play a perturbative role but also participates in the facilitation of the THz vibrations.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS

Collections :

• Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520
• Unité de Glycobiologie Structurale et Fonctionnelle (UGSF) - UMR 8576

Research team(s) :

Computational Molecular Systems Biology

Submission date :

2022-05-12T13:34:38Z
2022-05-25T10:05:23Z