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Issue 4, 2013
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Binding energies of micro-hydrated carbohydrates: measurements and interpretation

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Abstract

The strength of the interaction between three monosaccharides (O-phenyl-β-D-gluco-, β-D-galacto- and α-D-mannopyranoside) and a single water molecule has been investigated experimentally in the gas phase by means of 2-colour UV-UV ionisation and dissociation threshold measurements. Their binding energies have also been calculated using dispersion corrected DFT methods and the resolution of identity approximation. The calculated and experimental relative binding energies are in good correspondence at all considered levels of theory, and the RI-B97D+disp/TZVPP level of theory in particular, provides very good agreement with a considerable reduction in computational time. Although these systems experience some conformational changes upon photo-ionisation, the experimental measurements lead to reliable estimates of the binding energies of the different conformers of the monosaccharide–water complexes and their relative values reflect their structural differences.

Graphical abstract: Binding energies of micro-hydrated carbohydrates: measurements and interpretation

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Publication details

The article was received on 15 Jan 2013, accepted on 08 Feb 2013 and first published on 11 Feb 2013


Article type: Edge Article
DOI: 10.1039/C3SC50135C
Citation: Chem. Sci., 2013,4, 1830-1836
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    Binding energies of micro-hydrated carbohydrates: measurements and interpretation

    P. Çarçabal, E. J. Cocinero and J. P. Simons, Chem. Sci., 2013, 4, 1830
    DOI: 10.1039/C3SC50135C

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