Premium
A Molecular Dynamics Study of Glucose Solvation in the Ionic Liquid 1,3‐Dimethylimidazolium Chloride
Author(s) -
Youngs Tristan G. A.,
Holbrey John D.,
Deetlefs Maggel,
Nieuwenhuyzen Mark,
Costa Gomes Margarida F.,
Hardacre Christopher
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600569
Subject(s) - solvation , ionic liquid , chemistry , chloride , molecular dynamics , monomer , ionic bonding , solvent , computational chemistry , inorganic chemistry , ion , organic chemistry , polymer , catalysis
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.