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Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution.
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFQuantifying structural changes in organised biomineralized surfaces using synchrotron Polarisation-induced Contrast X-ray Fluorescence.
Acta Biomater
January 2025
Faculty of Dentistry, Oral & Craniofacial Sciences, King's College London, United Kingdom.
The quantitative characterization of the structure of biomineral surfaces is needed for guiding regenerative strategies. Current techniques are compromised by a requirement for extensive sample preparation, limited length-scales, or the inability to repeatedly measure the same surface over time and monitor structural changes. We aim to address these deficiencies by developing Calcium (Ca) K-edge Polarisation Induced Contrast X-ray Fluorescence (PIC-XRF) to quantify hydroxyapatite (HAp) crystallite structural arrangements in high and low textured surfaces.
View Article and Find Full Text PDFPorous carbon nanosheets integrated with graphene-wrapped CoO and CoNx as efficient bifunctional oxygen electrocatalysts for rechargeable zinc-air batteries.
J Colloid Interface Sci
January 2025
CAS Key Laboratory of Carbon Materials, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China. Electronic address:
The development of advanced bifunctional oxygen electrocatalysts for the oxygen reduction reactions (ORR) and oxygen evolution reactions (OER) is crucial for the practical application of zinc-air batteries (ZABs). Herein, porous carbon nanosheets integrated with abundant graphene-wrapped CoO and CoNx (CoO/CoNx-C) were successfully fabricated through a simple one-step pyrolysis. With convenient porous channel and large accessible surface, abundant CoO/CoNx species and graphene wrapping structure, CoO/CoNx-C exhibited a half-wave potential of 0.
View Article and Find Full Text PDFTransport model-based method for estimating micropollutant removal efficiency in riverbank filtration.
Water Res
January 2025
National Center for Public Health and Pharmacy, Albert Flórián Street 2-6., H-1097, Budapest, Hungary. Electronic address:
Riverbank filtration is a cost-effective and efficient method for drinking water production, using the natural filtration capacity of the river gravelbed. Removal efficiency for organic micropollutants (OMP) in field studies is generally calculated by comparing the concentrations measured in surface water and in the wells either on the same day or with a shift of fixed time interval, neither of which can account for the variability of surface water quality and travel time in the aquifer. The present study proposes a novel method based on travel time distribution determined by a numerical transport model with a hypothesis that it will provide more reliable estimate for OMP removal.
View Article and Find Full Text PDFImproving the understanding of rainfall-runoff processes: Temporal dynamic of event runoff response in Loess Plateau, China.
J Environ Manage
January 2025
School of Water Conservancy and Transportation, Zhengzhou University, Zhengzhou City, 450001, Henan Province, China. Electronic address:
Enhancing the understanding of the rainfall-runoff temporal dynamics in semi-arid and semi-humid regions is crucial for flood disaster mitigation. Loess Plateau is a unique environment within semi-arid and semi-humid regions, characterized by its deep loess soil, prevalent short-duration intense rainfall, and changes in underlying surface conditions. In this research, 25 catchments from the Loess Plateau were chosen to examine the temporal variations in event runoff responses across different time scales.
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