We report the internal field nuclear magnetic resonance (IFNMR) and Mössbauer spectroscopy study of Li-Zn ferrites at RT. The results were supported by the IFNMR data measured at 77 K. As Zn concentration increases the IFNMR echo amplitude decreases and below certain Zn concentration no signal was detected. At RT the echo amplitude vanishes at a lower Zn concentration, whereas at 77 K, the echo amplitude does not vanish completely (except for pure Zn-ferrite). However, in Mössbauer spectroscopy at RT, we have observed magnetically ordered state of all the Li-Zn ferrite samples. This discrepancy could be related to the difference between the time scale of detection of the spins by Mössbauer spectroscopy (10-10 s) and NMR spectroscopy (10 s). Hence, sensitivity of zero-field NMR depends on the magnetic hyperfine field, temperature and abundance of the magnetic cations at the lattice of the spinel ferrites. We have demonstrated that the 'two-equal-pulses' sequence leads to higher echo signal than the spin echo pulse sequence due to the presence of distribution of internal magnetic fields throughout the material. We obtained a limiting value for the fraction of spins needed to produce an echo signal at a particular temperature and at a particular site of the Li-Zn ferrite spinels that can be sensitively detected by pulsed IFNMR technique.
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http://dx.doi.org/10.1016/j.jmr.2017.11.012 | DOI Listing |
J Am Chem Soc
January 2025
Institut für Anorganische Chemie and International Center for Advanced Studies of Energy Conversion, Georg-August-Universität Göttingen, Tammannstr 4, 37077 Göttingen, Germany.
Nitrenes (R-N) have been subject to a large body of experimental and theoretical studies. The fundamental reactivity of this important class of transient intermediates has been attributed to their electronic structures, particularly the accessibility of triplet vs singlet states. In contrast, electronic structure trends along the heavier pnictinidene analogues (R-Pn; Pn = P-Bi) are much less systematically explored.
View Article and Find Full Text PDFJ Med Chem
January 2025
Inner Mongolia Key Laboratory for Molecular Regulation of the Cell, Inner Mongolia University, Hohhot 010021, People's Republic of China.
In this study, we synthesized 12 monofunctional tridentate ONS-donor salicylaldimine ligand ()-based Ru(II) complexes with general formula [(Ru()(-cymene)]·Cl (-), characterized by H NMR, C NMR, UV, FT-IR spectroscopy, HR-ESI mass spectrometry, and single-crystal X-ray analysis showing ligand's orientation around the Ru(II) center. All 12 of these 12 complexes were tested for their anticancer activities in multiple cancer cells. The superior antitumor efficacy of , , and was demonstrated by reduced mitochondrial membrane potential, impaired proliferative capacity, and disrupted redox homeostasis, along with enhanced apoptosis through caspase-3 activation and downregulation of Bcl-2 expression.
View Article and Find Full Text PDFEur J Pain
March 2025
Universidad del Bosque, Bogotá, Colombia.
Background: Poor acute postoperative pain control, coupled with the use of intravenous medications with a limited and unsafety efficacy spectrum, has led to new therapeutic alternative explorations to reduce adverse events while increasing its analgesic efficacy. There cannabinoids have been proposed as a useful control agent in post-surgical pain. Nevertheless, to date, there is no solid evidence to evaluate them.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa K1N 6N5,Canada.
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of electronic excited states and for the simulation of electronic spectroscopies. However, given that the reference space is generated via a selected-CI procedure, a challenge arises in the construction of smooth potential energy surfaces. To address this issue, we treat the local discontinuities that arise as noise within the Gaussian progress regression framework and learn the surfaces by explicitly incorporating and optimizing a white-noise kernel.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Institute of Chemistry, Department of Fundamental Chemistry, University of São Paulo, Av. Prof. Lineu Prestes, 748 - Butantã, São Paulo, 05508-900, Brazil.
The conformational isomerization of nitrous acid (HONO) promoted by excitation of the or stretching normal coordinates is the first observed case of an infrared-induced photochemical reaction. The energy captured by the excited normal modes is redistributed into a highly excited vibrational level of the torsion normal coordinate, which is the isomerization reaction coordinate. Herein, we present simple numerical methods to qualitatively investigate the coupling between the normal coordinates and the possible gateways for vibrational energy redistribution leading to the isomerization process.
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