Neutron diffraction, NMR and molecular dynamics study of glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate

Tristan Youngs; John Holbrey; Claire Mullan; Sarah Norman; Cristina Lagunas-Castedo; C. D'Agostino; M.D. Mantle; L.F. Gladden; D.T. Bowron; Christopher Hardacre

doi:10.1039/c1sc00241d

Neutron diffraction, NMR and molecular dynamics study of glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate

Tristan Youngs, John Holbrey, Claire Mullan, Sarah Norman, Cristina Lagunas-Castedo, C. D'Agostino, M.D. Mantle, L.F. Gladden, D.T. Bowron, Christopher Hardacre

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

106 Citations (Scopus)

Abstract

beta-D-glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate in a 6 : 1 molar ratio (ionic liquid : glucose) has been studied by neutron scattering, NMR and molecular dynamics simulations. Good agreement was found between simulated neutron scattering profiles generated for isotopically substituted liquid systems and those experimentally determined as well as between simulated and experimental diffusion coefficients obtained by Pulsed Field Gradient NMR spectroscopy. The overriding glucose-ionic liquid interactions in the liquid are hydrogen-bonding between acetate oxygens and sugar hydroxyl groups. The ionic liquid cation was found to play only a minor role in the solvation of the sugar and does not participate in hydrogen-bonding with the sugar to any significant degree. NOESY experiments lend further evidence that there is no direct interaction between sugar hydroxyl groups and acidic hydrogens on the ionic liquid cation.

Original language	English
Pages (from-to)	1594-1605
Number of pages	12
Journal	Chemical Science
Volume	2
Issue number	8
DOIs	https://doi.org/10.1039/c1sc00241d
Publication status	Published - Aug 2011

ASJC Scopus subject areas

Chemistry(all)

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10.1039/c1sc00241d

1 Participation in conference
1 Invited talk

Gordon research Conference on Ionic Liquids
John Holbrey (Invited speaker)
2016
Activity: Participating in or organising an event types › Participation in conference
Invited Departmental Seminar, UCD. Title "Cellulose + ionic liquids"
John Holbrey (Member)
07 Nov 2012
Activity: Talk or presentation types › Invited talk

106 Citations
2 Article

Association and liquid structure of pyridine-acetic acid mixtures determined from neutron scattering using a ‘free proton’ EPSR simulation model
McCune, J. A., Turner, A. H., Coleman, F., White, C. M., Callear, S. K., Youngs, T. G. A., Swadzba-Kwasny, M. & Holbrey, J. D., 2015, In: Physical Chemistry Chemical Physics. 17, p. 6767-6777 11 p.
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15 Citations (Scopus)

688 Downloads (Pure)
The solution structure of 1:2 phenol/N-methylpyridinium bis{(trifluoromethyl)sulfonyl}imide liquid mixtures
Turner, A. H. & Holbrey, J. D., Apr 2015, In: Journal of Solution Chemistry. 44, 3-4, p. 621-633
Research output: Contribution to journal › Article › peer-review

Open Access
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8 Citations (Scopus)

375 Downloads (Pure)

Cite this

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title = "Neutron diffraction, NMR and molecular dynamics study of glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate",

abstract = "beta-D-glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate in a 6 : 1 molar ratio (ionic liquid : glucose) has been studied by neutron scattering, NMR and molecular dynamics simulations. Good agreement was found between simulated neutron scattering profiles generated for isotopically substituted liquid systems and those experimentally determined as well as between simulated and experimental diffusion coefficients obtained by Pulsed Field Gradient NMR spectroscopy. The overriding glucose-ionic liquid interactions in the liquid are hydrogen-bonding between acetate oxygens and sugar hydroxyl groups. The ionic liquid cation was found to play only a minor role in the solvation of the sugar and does not participate in hydrogen-bonding with the sugar to any significant degree. NOESY experiments lend further evidence that there is no direct interaction between sugar hydroxyl groups and acidic hydrogens on the ionic liquid cation.",

author = "Tristan Youngs and John Holbrey and Claire Mullan and Sarah Norman and Cristina Lagunas-Castedo and C. D'Agostino and M.D. Mantle and L.F. Gladden and D.T. Bowron and Christopher Hardacre",

year = "2011",

month = aug,

doi = "10.1039/c1sc00241d",

language = "English",

volume = "2",

pages = "1594--1605",

journal = "Chemical Science",

issn = "2041-6520",

publisher = "Royal Society of Chemistry",

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T1 - Neutron diffraction, NMR and molecular dynamics study of glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate

AU - Youngs, Tristan

AU - Holbrey, John

AU - Mullan, Claire

AU - Norman, Sarah

AU - Lagunas-Castedo, Cristina

AU - D'Agostino, C.

AU - Mantle, M.D.

AU - Gladden, L.F.

AU - Bowron, D.T.

AU - Hardacre, Christopher

PY - 2011/8

Y1 - 2011/8

N2 - beta-D-glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate in a 6 : 1 molar ratio (ionic liquid : glucose) has been studied by neutron scattering, NMR and molecular dynamics simulations. Good agreement was found between simulated neutron scattering profiles generated for isotopically substituted liquid systems and those experimentally determined as well as between simulated and experimental diffusion coefficients obtained by Pulsed Field Gradient NMR spectroscopy. The overriding glucose-ionic liquid interactions in the liquid are hydrogen-bonding between acetate oxygens and sugar hydroxyl groups. The ionic liquid cation was found to play only a minor role in the solvation of the sugar and does not participate in hydrogen-bonding with the sugar to any significant degree. NOESY experiments lend further evidence that there is no direct interaction between sugar hydroxyl groups and acidic hydrogens on the ionic liquid cation.

AB - beta-D-glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate in a 6 : 1 molar ratio (ionic liquid : glucose) has been studied by neutron scattering, NMR and molecular dynamics simulations. Good agreement was found between simulated neutron scattering profiles generated for isotopically substituted liquid systems and those experimentally determined as well as between simulated and experimental diffusion coefficients obtained by Pulsed Field Gradient NMR spectroscopy. The overriding glucose-ionic liquid interactions in the liquid are hydrogen-bonding between acetate oxygens and sugar hydroxyl groups. The ionic liquid cation was found to play only a minor role in the solvation of the sugar and does not participate in hydrogen-bonding with the sugar to any significant degree. NOESY experiments lend further evidence that there is no direct interaction between sugar hydroxyl groups and acidic hydrogens on the ionic liquid cation.

U2 - 10.1039/c1sc00241d

DO - 10.1039/c1sc00241d

M3 - Article

VL - 2

SP - 1594

EP - 1605

JO - Chemical Science

JF - Chemical Science

SN - 2041-6520

IS - 8

ER -

Neutron diffraction, NMR and molecular dynamics study of glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate

Abstract

ASJC Scopus subject areas

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Activities

Gordon research Conference on Ionic Liquids

Invited Departmental Seminar, UCD. Title "Cellulose + ionic liquids"

Research output

Association and liquid structure of pyridine-acetic acid mixtures determined from neutron scattering using a ‘free proton’ EPSR simulation model

The solution structure of 1:2 phenol/N-methylpyridinium bis{(trifluoromethyl)sulfonyl}imide liquid mixtures

Cite this