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Discovery of ketene/acetyl as a potential receptor for hydrogen-transfer reactions in zeolites.
Nat Commun
January 2025
School of Physical Science and Technology, ShanghaiTech University, 393 Middle Huaxia Road, Shanghai, China.
Hydrogen-transfer is the primary process responsible for elevating the degree of unsaturation of intermediates in zeolite-catalyzed methanol-to-hydrocarbon reactions, with olefins serving as the typical receptor and alkanes being produced as the by-product. Intriguingly, the introduction of CO was shown to suppress the selectivity of alkanes and enhance the production of aromatics, yet microscopic understanding of this phenomenon remains elusive. Here, based on ab initio molecular dynamics simulations and free energy sampling methods, we discover a non-olefin-induced hydrogen-transfer reaction in the presence of CO, with ketene/acetyl emerging as a more suitable hydrogen-transfer receptor than olefins.
View Article and Find Full Text PDFDiffusion-driven transient hydrogenation in metal superhydrides at extreme conditions.
Nat Commun
January 2025
Shanghai Key Laboratory MFree, Institute for Shanghai Advanced Research in Physical Sciences, Shanghai, 201203, China.
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds have been reported and extensively investigated for their superconducting properties, little attention has been focused on the atomic and electronic states of hydrogen, the main ingredient in these novel compounds. Here, we present combined H- and La-NMR data on lanthanum superhydrides, LaH, (x = 10.
View Article and Find Full Text PDFStructural dynamics of camel milk proteins during digestion: Insights from 2D homo correlation and 2D hetero-correlation spectroscopy.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
School of Food Science and Technology, Jiangnan University, Wuxi, PR China.
This study investigates camel milk protein structural dynamics during digestion using Fourier Transform Infrared (FTIR) spectroscopy and Two-Dimensional Infrared (2D-IR) homo-correlation and hetero-correlation analysis. The synchronous 2DIR homo-correlation map reveals that NH bending and C-N stretching vibrations (amide II) are sensitive to digestion, indicating significant impacts on secondary structures. The asynchronous 2DIR homo-correlation indicates a stepwise process, where initial disruptions in NH interactions precede changes in CO stretching vibrations (amide I), highlighting the sequence of structural alterations during protein unfolding and degradation.
View Article and Find Full Text PDFDesign, Synthesis, Biocompatibility, molecular docking and molecular dynamics studies of novel Benzo[b]thiophene-2-carbaldehyde derivatives targeting human IgM Fc Domains.
Bioorg Chem
January 2025
Department of Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala 686101, India; Centre for Theoretical and Computational Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala 686101, India. Electronic address:
In this study, three novel derivatives of benzo[b]thiophene-2-carbaldehyde (BTAP1, BTAP2, and BTAP3) were successfully synthesized and comprehensively characterized using spectroscopic techniques including FTIR, UV-VIS, HNMR, and CNMR. Thermal analysis through TGA and DTA demonstrated remarkable thermal stability with a maximum threshold at 270 °C. Spectroscopic investigations revealed π → π* transitions in all compounds, attributed to the conjugated system comprising benzothiophene rings connected to bromophenyl/ aminophenyl/phenol rings via α, β-unsaturated ketone bridges.
View Article and Find Full Text PDFMicrocapsules stabilized by cellulose nanofibrils/whey protein complexes and modified with cinnamaldehyde: Characterization and release properties.
Food Chem
January 2025
School of Food and Bioengineering, Xihua University, Chengdu 610039, Sichuan, China; Food Microbiology Key Laboratory of Sichuan Province, Xihua University, Chengdu 610039, Sichuan, China. Electronic address:
This work aims to optimize encapsulation of Zanthoxylum schinifolium essential oil (ZSEO) in microcapsule to enhance its stability and slow-release capability. Herein, the ZSEO microcapsules stabilized by bacterial cellulose nanofibrils/whey protein isolate (BCNFs/WPI) complexes and modified by cinnamaldehyde (CA) were successfully prepared via spray drying. The microcapsules formed by 1.
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