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showing 10 items of 26 documents
A Mononuclear Uranium(IV) Single-Molecule Magnet with an Azobenzene Radical Ligand
2015
A tetravalent uranium compound with a radical azobenzene ligand, namely, [{(SiMe2NPh)3‐tacn}UIV(η2‐N2Ph2.)] (2), was obtained by one‐electron reduction of azobenzene by the trivalent uranium compound [UIII{(SiMe2NPh)3‐tacn}] (1). Compound 2 was characterized by single‐crystal X‐ray diffraction and 1H NMR, IR, and UV/Vis/NIR spectroscopy. The magnetic properties of 2 and precursor 1 were studied by static magnetization and ac susceptibility measurements, which for the former revealed single‐molecule magnet behaviour for the first time in a mononuclear UIV compound, whereas trivalent uranium compound 1 does not exhibit slow relaxation of the magnetization at low temperatures. A first approxim…
Reduction of beauvericin and enniatins bioaccessibility by prebiotic compounds, evaluated in static and dynamic simulated gastrointestinal digestion
2015
Abstract The aim of this study was to investigate the bioaccessibility of beauvericin (BEA) and enniatins (ENs) present in wheat crispy breads. A microbial fermentation was performed by a BEA- and ENs-producer Fusarium strain, adding inulin and fructooligosaccharides (FOS) at two concentrations (1% and 5%). The bioaccessibility of mycotoxins was determined by static and dynamic simulated gastrointestinal digestion systems, imitating the digestive physiological conditions until the colonic compartment. BEA and ENs were determined in the intestinal fluids by liquid chromatography-tandem mass spectrometry (LC-MS/MS). BEA and ENs bioaccessibilities in the static model (46.7–61.1% and 6.2–44.9%,…
Strong N−X⋅⋅⋅O−N Halogen Bonds: A Comprehensive Study on N‐Halosaccharin Pyridine N ‐Oxide Complexes
2019
A study of the strong N-X⋅⋅⋅- O-N+ (X=I, Br) halogen bonding interactions reports 2×27 donor×acceptor complexes of N-halosaccharins and pyridine N-oxides (PyNO). DFT calculations were used to investigate the X⋅⋅⋅O halogen bond (XB) interaction energies in 54 complexes. A simplified computationally fast electrostatic model was developed for predicting the X⋅⋅⋅O XBs. The XB interaction energies vary from -47.5 to -120.3 kJ mol-1 ; the strongest N-I⋅⋅⋅- O-N+ XBs approaching those of 3-center-4-electron [N-I-N]+ halogen-bonded systems (ca. 160 kJ mol-1 ). 1 H NMR association constants (KXB ) determined in CDCl3 and [D6 ]acetone vary from 2.0×100 to >108 m-1 and correlate well with the calculat…
Associations of Genetic Susceptibility to Alzheimer’s Disease with Adiposity and Cardiometabolic Risk Factors among Children in a 2-Year Follow-up St…
2018
We investigated the associations of genetic risk score (GRS) for Alzheimer's disease and apolipoprotein E (APOE) ɛ variant with cardiometabolic risk factors during 2-year follow-up in children and whether body fat percentage (BF%) modify these associations. A population-based sample of 469 children (246 boys, 223 girls) at baseline and 398 children (201 boys, 197 girls) at 2-year follow-up participated in the study. Genotyping was performed using the Illumina Custom Infinium CardioMetabo BeadChip and the Illumina Infinium HumanCoreExome BeadChip. The GRS was calculated using information on nine independent gene variants available in our genomic data. We assessed BF%, waist circumference, in…
Association of Tryptophan Metabolites with Incident Type 2 Diabetes in the PREDIMED Trial: A Case–Cohort Study
2018
Abstract BACKGROUND Metabolites of the tryptophan–kynurenine pathway (i.e., tryptophan, kynurenine, kynurenic acid, quinolinic acid, 3-hydroxyanthranilic) may be associated with diabetes development. Using a case–cohort design nested in the Prevención con Dieta Mediterránea (PREDIMED) study, we studied the associations of baseline and 1-year changes of these metabolites with incident type 2 diabetes (T2D). METHODS Plasma metabolite concentrations were quantified via LC-MS for n = 641 in a randomly selected subcohort and 251 incident cases diagnosed during 3.8 years of median follow-up. Weighted Cox models adjusted for age, sex, body mass index, and other T2D risk factors were used. RESULTS …
Twelve Months of Time-restricted Eating and Resistance Training Improves Inflammatory Markers and Cardiometabolic Risk Factors.
2021
Introduction Recently, a modified intermittent fasting protocol was demonstrated to be able to maintain muscle mass and strength, decrease fat mass, and improve some inflammation and cardiovascular risk factors in healthy resistance-trained males after 2 months. The present study sought to investigate the long-term effects on these parameters. Methods The experiment was a single-blind randomized study. Twenty healthy subjects were enrolled and underwent 12 months of either a time-restricted eating (TRE) diet or a normal diet (ND) protocol, along with resistance training. In the TRE protocol, subjects consumed their energy needs in three meals during an 8-h period of time each day (1 pm, 4 p…
Changes in arginine are inversely associated with type 2 diabetes: A case-cohort study in the PREDIMED trial
2018
The associations between arginine‐based metabolites and incident type 2 diabetes (T2D) are unknown. We employed a case‐cohort design, nested within the PREDIMED trial, to examine six plasma metabolites (arginine, citrulline, ornithine, asymmetric dimethylarginine [ADMA], symmetric dimethylarginine [SDMA] and N‐monomethyl‐l‐arginine [NMMA]) among 892 individuals (251 cases) for associations with incident T2D and insulin resistance. Weighted Cox models with robust variance were used. The 1‐year changes in arginine (adjusted hazard ratio [HR] per SD 0.68, 95% confidence interval [CI] 0.49, 0.95; Q4 vs. Q1 0.46, 95% CI 0.21, 1.04; P trend = 0.02) and arginine/ADMA ratio (adjusted HR per SD 0.73…
Corticospinal Modulations during Motor Imagery of Concentric, Eccentric, and Isometric Actions
2019
PURPOSE It is not known yet whether the neurophysiological specificity of eccentric, concentric, and isometric contractions can also be observed when these are mentally simulated. Therefore, our aim was to assess corticospinal excitability during motor imagery (MI) of different contraction types and to test whether a passive movement during MI could have additional effects. METHODS Twelve young participants imagined contractions of the wrist flexors, firstly with the arm motionless (static mode) and second, with a congruent passive movement (wrist extension during eccentric MI and wrist flexion during concentric MI). Motor-evoked potentials (MEP) and H-reflexes were elicited in flexor carpi…
Electrostatic model and NMR results for EFG tensors in tetragonal BaTiO3
1990
Abstract We present 47,49Ti and 135,137Ba NMR second-order quadrupolar rotation patterns in a tetragonal single domain crystal of BaTiO3. These data will be analysed in terms of a ionic polarizable point multipole model.
Perspective: Polarizable continuum models for quantum-mechanical descriptions
2016
Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalization…