The high application of Poly(styrene-maleic acid) (PSMA) in an aqueous environment, such as biomedical purposes, makes the interaction between PSMA and water molecules interesting to be investigated. This study evaluated the conformation, the hydrogen bond network, and the stabilities of all the possible intermolecular interactions between PSMA with water (PSMA−(H2O)n, n = 1–5). All calculations were executed using the density functional theory (DFT) method at B3LYP functional and the 6–311G** basis set. The energy interaction of PSMA–(H2O)5 complex was –56.66 kcal/mol, which is classified as high hydrogen bond interaction. The Highest Occupied Molecular Orbital (HOMO) – Lowest Unoccupied Molecular Orbital (LUMO) energy gap decreased with the rise in the number of H2O molecules, representing a more reactive complex. The strongest hydrogen bonding in PSMA–(H2O)5 wasformed through the interaction on O72···O17–H49 with stabilizing energy of 50.32 kcal/mol, that analyzed by natural bond orbital (NBO) theory. The quantum theory atoms in molecules (QTAIM) analysis showed that the hydrogen bonding (EHB) value on O72···O17–H49 was –14.95 kcal/mol. All computational data revealed that PSMA had moderate to high interaction with water molecules that indicated the water molecules were easily transported and kept in the PSMA matrix.
Abstract5‐Hydroxymethyl furfural (HMF) obtained from biomass can be converted to 2,5‐diformylfuran (DFF), a valuable chemical intermediate. However, the typical HMF oxidation process requires energy consumption such as high temperature and oxygen pressure. Herein, Au2S decorated CdS nanowires (denoted as Au2S@CdS NWs) are fabricated by a simple ion exchange method and applied as a heterostructure photocatalyst system for HMF oxidation under mild conditions. Under visible light irradiation, the photocatalytic performance of Au2S@CdS NWs is significantly enhanced compared with pristine CdS NWs, in which Au2S (0.25%)@CdS NWs achieve the high DFF yield (≈95%) for 4 h reaction time. This result means that the heterogeneous interface formed between CdS NWs and Au2S promotes the separation efficiency of photogenerated charges, which leads to high catalytic activity. Moreover, Au2S (0.25%)@CdS NWs work well for HMF conversion to DFF under anaerobic and aerobic conditions. Control experiments and characterization are conducted to investigate each reaction mechanism. Consequently, it is found that the photogenerated hole directly oxidizes HMF to DFF under anaerobic conditions and the 1O2 produced from oxygen is the active species for HMF conversion to DFF under aerobic conditions.
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