| Summary: | This data article contains the chemical structure of cellobiose, which was chosen as the model molecule of cellulose. A brief diagram of the reaction system established by Packmol containing celluloses, hydroxyl radicals and water for ReaxFF kinetic simulation as well as the energy change curve obtained during the optimization process were provided. The total ion current (TIC) and product species of the reaction of cellobiose with Fenton's regent given by GC-MS were displayed, respectively. A brief diagram of the OH-abstraction of cellobiose triggered by hydrated hydrogen radical was shown. Additionally, chemical structures of all transition states in pathways 1–4 of the reaction of cellobiose with •OH carried out by means of quantum calculation using Gaussian 09 are shown. Some key frames in reaction pathway 1 obtained by ReaxFF simulation and the thermodynamic parameters for reaction pathways 1–4 were also listed successively. Interpretation of this data can be found in a research article titled “Study on Cellulose Degradation Induced by Hydroxyl Radical with Cellobiose as a Model Using GC-MS, ReaxFF Simulation and DFT Computation” (Shao et al., 2020) [1]. Keywords: ReaxFF, Reaction kinetics, Density functional Theory (DFT), Gas Chromatography Mass Spectra (GC-MS), Cellobiose
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