The overlooked role of reactive oxygen species (ROS), formed and stabilized on the surface of NbO after HO treatment, was investigated in the adsorption and degradation of ciprofloxacin (CIP), a model antibiotic. The contribution of ROS to the elimination of CIP was assessed by using different niobia-based materials in which ROS were formed or . The formation of ROS was confirmed by electron paramagnetic resonance (EPR) and Raman spectroscopy. The modification of the niobia surface charge by ROS was monitored with zeta potential measurements. The kinetics of CIP removal was followed by UV-vis spectroscopy, while identification of CIP degradation products and evaluation of their cytotoxicity were obtained with liquid chromatography-mass spectrometry (LC-MS) and microbiological studies, respectively. Superoxo and peroxo species were found to significantly improve the efficiency of CIP adsorption on NbO by modifying its surface charge. At the same time, it was found that improved removal of CIP in the dark and in the presence of HO was mainly determined by the adsorption process. The enhanced adsorption was confirmed by infrared spectroscopy (IR), total organic carbon measurements (TOC), and elemental analysis. Efficient chemical degradation of adsorbed CIP was observed upon exposure of the NbO/HO system to UV light. Therefore, niobia is a promising inorganic adsorbent that exhibits enhanced sorption capacity toward CIP in the presence of HO under dark conditions and can be easily regenerated in an environmentally benign way by irradiation with UV light.
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http://dx.doi.org/10.1021/acsami.2c04743 | DOI Listing |
J Mol Model
October 2024
Department of Chemistry, Payame Noor University (PNU), P.O. Box 19395‑4697, Tehran, Iran.
Context: The 2,4-dioxo-4-phenylbutanoic acid (DPBA) is a subject of interest in pharmaceutical research, particularly in developing new drugs targeting viral and bacterial infections. Complexation with metal ions can improve the stability and solubility of organic compounds. The present study uses quantum chemical calculations to explore the structural and electronic results arising from the interaction between the metal cation (Fe) and the π-system of DPBA in different solvents.
View Article and Find Full Text PDFMaterials (Basel)
May 2024
Department of Chemistry, Biology and Biotechnology, Institute of Civil Engineering and Energetics, Faculty of Civil Engineering and Environmental Science, Bialystok University of Technology, Wiejska 45E Street, 15-351 Bialystok, Poland.
Spectroscopic studies (FT-IR, Raman, H, and C NMR, UV-VIS) of caffeic acid (CFA) and its conjugates, i.e., caftaric acid (CTA), cichoric acid (CA), and cynarin (CY), were carried out.
View Article and Find Full Text PDFChemphyschem
July 2024
Department of Chemistry, Mahadevananda Mahavidyalaya, Kolkata, 700 120, India.
A DFT-based computational study is carried out to delve into the interplay between hyperconjugation and rehybridization effects underlying the formation of blue- or red-shifting H-bonds (HBs) in 1 : 1 complexes of cyclic ethers (HB acceptor) of varying ring-size with haloforms, CHF and CHCl (HB donor). The calculations reveal that with decreasing angular strain (increasing ring-size) of the cyclic ethers, the extent of blue-shift increases for 1 : 1 complexes with CHF, while a reverse sequence is observed with CHCl, eventually leading to a red-shifting HB in the oxepane : CHCl complex. It is noted that the trend in the shift of C-H stretching fundamental is not mirrored by the C-H bond length or interaction energies for both the systems studied, that is, the low sensitivity of the changes on the strain on the O-atom of HB acceptor (cyclic ethers) is to be emphasized.
View Article and Find Full Text PDFJ Mol Model
April 2024
Department of Chemistry, Central University of Haryana, Mahendergarh, 123031, India.
J Mol Model
December 2023
Institute of Chemical Technology and Engineering, Poznan University of Technology, Poznan, Poland.
Context: Hydrogen bonds critically influence the structure and properties of both organic molecules and biomolecules, as well as supramolecular assemblies. For this reason, the development and elaboration of methods for quantitative assessment of hydrogen bond energy is an urgent challenge. In this study, using a large series of hydroxycarbonyl aliphatic compounds with the O‒H···O = C intramolecular hydrogen bond, a bank of hydrogen bond descriptors was created, including spectroscopic, structural, QTAIM-based, and NBO-based parameters.
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