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

Lin Jin*, R. Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

4 Scopus citations

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.

Original languageEnglish
Pages (from-to)13522-13526
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number39
DOIs
StatePublished - 21 Oct 2012

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