Issue 4, 2013

Binding energies of micro-hydrated carbohydrates: measurements and interpretation

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

Article information

Article type
Edge Article
Submitted
15 Jan 2013
Accepted
08 Feb 2013
First published
11 Feb 2013

Chem. Sci., 2013,4, 1830-1836

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements