A Molecular Dynamics Study of Glucose Solvation in the Ionic Liquid 1,3-Dimethylimidazolium Chloride

Sweet simulations: Molecular dynamics simulations of the solvation environment of isolated glucose monomers in a choride‐based ionic liquid (IL) reveal that the sugar prefers to bind to four chloride anions. Coordination shells involving only three anions, two of which are bridging chlorides, are al...

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Published inChemphyschem Vol. 7; no. 11; pp. 2279 - 2281
Main Authors Youngs, Tristan G. A., Holbrey, John D., Deetlefs, Maggel, Nieuwenhuyzen, Mark, Costa Gomes, Margarida F., Hardacre, Christopher
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 13.11.2006
WILEY‐VCH Verlag
Wiley
Wiley-VCH Verlag
Subjects
cellulose processing
Chemical Sciences
Chemistry
Exact sciences and technology
General and physical chemistry
glucose
hydrogen bonds
ionic liquids
molecular dynamics
or physical chemistry
Solutions
Solvation. Solvent properties
Theoretical and
cellulose processing
Solvation
Cellulose
Molecular dynamics
Glucose
ionic liquids
hydrogen bonds
Hydrogen bond
Ionic liquid
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Summary:Sweet simulations: Molecular dynamics simulations of the solvation environment of isolated glucose monomers in a choride‐based ionic liquid (IL) reveal that the sugar prefers to bind to four chloride anions. Coordination shells involving only three anions, two of which are bridging chlorides, are also observed (see picture). The presence of these lower chloride:glucose ratios explains the unexpected high degree of solvation of glucose in these Ils.
Bibliography:ark:/67375/WNG-PJ3WKGBV-T
istex:020840585074E36EB2AA5D306A191C91ED2CCB03
EPSRC - No. EP/D029538
ArticleID:CPHC200600569
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.200600569