Issue 4, 2013
From the journal:

Chemical Science

Binding energies of micro-hydrated carbohydrates: measurements and interpretation

Pierre Çarçabal,*a   Emilio J. Cocinerob  and  John P. Simons*c  

* Corresponding authors

a Institut des Science Moléculaires d'Orsay, CNRS, Université Paris Sud XI, Bâtiment 210, 91405 Orsay, France
E-mail: pierre.carcabal@u-psud.fr

b Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco (UPV-EHU), Apartado 644, Bilbao, Spain

c Chemistry Department, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, UK
E-mail: john.simons@chem.ox.ac.uk

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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Article information

DOI
https://doi.org/10.1039/C3SC50135C
Article type
Edge Article
Submitted
15 Jan 2013
Accepted
08 Feb 2013
First published
11 Feb 2013

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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