Unravelling the structural features of ...
Document type :
Compte-rendu et recension critique d'ouvrage
DOI :
Title :
Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy
Author(s) :
Neeman, Elias [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Physique Moléculaire aux Interfaces [PMI]
Huet, Therese [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Physique Moléculaire aux Interfaces [PMI]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Physique Moléculaire aux Interfaces [PMI]
Huet, Therese [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Physique Moléculaire aux Interfaces [PMI]
Journal title :
The Journal of Chemical Physics
Pages :
194303
Publisher :
American Institute of Physics
Publication date :
2023
ISSN :
0021-9606
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
English abstract : [en]
Water is a fundamental molecule for life, and investigating its interaction with monosaccharides is of great interest in order to understand its influence on their conformational behavior. In this study, we report on the ...
Show more >Water is a fundamental molecule for life, and investigating its interaction with monosaccharides is of great interest in order to understand its influence on their conformational behavior. In this study, we report on the conformational landscape of monosaccharide glyceraldehyde, the simplest aldose sugar, in the presence of a single water molecule in the gas phase. This investigation was performed using a combination of Fourier transform microwave spectroscopy and theoretical calculations. Out of the nine calculated conformers, only the lowest energy conformer was experimentally observed and characterized. Interestingly, the presence of water was found to induce structural features in the lowest energy conformer of the glyceraldehyde monomer, with water positioned between the alcohol groups. To analyze this interaction further, Non-Covalent Interaction (NCI) plots were employed to map the intermolecular interactions in the observed species. Additionally, Natural Bond Orbital (NBO) analysis was conducted to study the effects of charge transfer in the monohydrate system. Furthermore, topological analysisShow less >
Show more >Water is a fundamental molecule for life, and investigating its interaction with monosaccharides is of great interest in order to understand its influence on their conformational behavior. In this study, we report on the conformational landscape of monosaccharide glyceraldehyde, the simplest aldose sugar, in the presence of a single water molecule in the gas phase. This investigation was performed using a combination of Fourier transform microwave spectroscopy and theoretical calculations. Out of the nine calculated conformers, only the lowest energy conformer was experimentally observed and characterized. Interestingly, the presence of water was found to induce structural features in the lowest energy conformer of the glyceraldehyde monomer, with water positioned between the alcohol groups. To analyze this interaction further, Non-Covalent Interaction (NCI) plots were employed to map the intermolecular interactions in the observed species. Additionally, Natural Bond Orbital (NBO) analysis was conducted to study the effects of charge transfer in the monohydrate system. Furthermore, topological analysisShow less >
Language :
Anglais
Popular science :
Non
ANR Project :
Source :
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