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Journal Articles Physical Chemistry Chemical Physics Year : 2023

Conformational preferences of the flexible galactofuranose sugar in gas-phase

Abstract

In contrast with the predominant pyranose form of galactose, galactofuranose is known to be highly flexible. Such flexibility poses a remarkable challenge in terms of structural studies, thus hindering the in depth understanding of the structure/function relationship in this rare sugar. A thorough computational study based on molecular dynamics and density functional theory supported by vibrational spectroscopy in the gas phase was carried out to provide a better understanding of the instrinsic conformational preferences of galactofuranose. Based on energetic and spectroscopic criteria, we report a subtantially reduced conformational landscape: methyl α-D-galactofuranose adopts E2/1E conformations and methyl β-D-galactofuranose adopts 1T2/1E conformations.
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Dates and versions

hal-04189817 , version 1 (29-08-2023)

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Oznur Yeni, Abdul-Rahman Allouche, Laurent Legentil, Vincent Ferrières, Isabelle Compagnon. Conformational preferences of the flexible galactofuranose sugar in gas-phase. Physical Chemistry Chemical Physics, 2023, 25 (30), pp.20373-20380. ⟨10.1039/d3cp01671d⟩. ⟨hal-04189817⟩
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