Search

The New Journal of Chemistry, published by The Royal Society of Chemistry and the Centre National de la Recherche Scientifique, contains a variety of articles on topics such as photocatalysts, Li-ion batteries, biofilm removal, and synthesis of different compounds. The document is a contents list for the journal's October 14, 2024 issue. The first paper discusses the synthesis and anti-cancer activity of acetals of arjunolic acid, while the second paper explores the hybridization of magnetic MOF composites with 3D terminal carboxyl hyperbranched polymers for dye wastewater treatment. The third entry is a correction to a previous article on fluorescence imaging of cellular GSH and the hindering influence of rutin on ferroptosis. [Extracted from the article]

The mechanism of the water–gas shift reaction (WGSR) catalyzed by Cr(CO)6 in both gaseous and aqueous phases was analyzed using density functional theory (DFT). The Gibbs free energy of activation for the entire reaction was calculated to be 36.46 kcal mol−1 for the gaseous phase and 37.10 kcal mol−1 for the aqueous phase. The study showed that the energy barriers along the reaction pathway were slightly higher in the aqueous phase compared to the gaseous phase. The turnover frequency (TOF) of the reaction was calculated using the energy span model (ESM), and it was found to be slightly lower in the aqueous phase (3.83 × 10−15 s−1) compared to the gaseous phase (1.13 × 10−14 s−1) at a temperature of 298 K. The study also investigated the energy changes along the reaction pathway at different temperatures (300–900 K), showing that the WGSR rate increases with temperature. The changes in the reaction environment and temperature can alter the TOF-determined intermediates (TDIs). This research aims to address the mechanistic gaps of the WGSR in the aqueous phase, providing thorough theoretical guidance for the development of chromium-based catalysts. [ABSTRACT FROM AUTHOR]