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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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Publication details

The article was received on 30 May 2012, accepted on 06 Aug 2012 and first published on 06 Aug 2012


Article type: Communication
DOI: 10.1039/C2CP41766A
Citation: Phys. Chem. Chem. Phys., 2012,14, 13522-13526
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    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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