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Issue 39, 2012
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Migration and chemical reaction of H+ in protonated β-galactose

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Abstract

Equilibrium structures for a proton on β-D-galactose and transition states for proton hopping are computed. Also, Ab Initio Molecular Dynamics (AIMD) simulations are carried out. All calculations used B3LYP potentials with dispersion. At 40 K, proton hopping between sites is of near microsecond timescale. At 300 K, the proton migrates across the sugar on a sub-picosecond timescale. At 500 K, the proton reacts with the sugar to produce H2O. Implications for sugar chemistry are discussed.

Graphical abstract: Migration and chemical reaction of H+ in protonated β-galactose

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Article information


Submitted
30 May 2012
Accepted
06 Aug 2012
First published
06 Aug 2012

Phys. Chem. Chem. Phys., 2012,14, 13522-13526
Article type
Communication

Migration and chemical reaction of H+ in protonated β-galactose

L. Jin and R. B. Gerber, Phys. Chem. Chem. Phys., 2012, 14, 13522
DOI: 10.1039/C2CP41766A

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