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High-pressure X-ray diffraction and Raman spectroscopy in a diamond anvil cell were used to study the insertion of the chemical hydrogen storage material, ammonia borane, in the one-dimensional pores of the zeolite theta-1 TON. Heating of this material up to 300 °C under pressures up to 5 GPa resulted in the release of a significant amount of hydrogen due to the conversion of ammonia borane confined in the channels of TON and outside the zeolite to polyaminoborane and then polyiminoborane chains. The filling of TON with hydrogen resulted in a much greater increase in unit cell volume than that corresponding to thermal expansion of normal compact inorganic solids. This process at high temperature is accompanied by a phase transition from the collapsed high-pressure Pbn21 form to the more symmetric Cmc21 phase with expanded pores. This material has a high capacity for hydrogen adsorption under high-temperature, high-pressure conditions.Toxic effects induced upon exposure to low-dose bisphenol A (BPA) or bisphenol S (BPS) remains controversial. In this study, metabolomics was used to examine the metabolomic perturbation arising from 28 days of exposure to BPA or BPS at 50 μg/kg bw/day in Sprague-Dawley (SD) rats. Endogenous metabolite profiling revealed a clear discrimination of metabolome in the rat plasma among BPA-treatment, BPS-treatment, and control groups. BPA exposure induced the up-regulation of 19 metabolites and down-regulation of 32 metabolites in plasma of SD rats, compared with the control. BPS exposure induced the up-regulation of 15 metabolites and the down-regulation of 33 metabolites in the plasma of SD rats, compared with the control. Joint pathway analysis suggested marked perturbations in the citrate cycle, butanoate metabolism, and alanine, aspartate, and glutamate metabolism for BPA-exposed rats as well as glycerophospholipid metabolism for BPS-exposed rats. These findings provide novel insights into associations between the metabolomic perturbation and phenotypic changes arising from BPA and BPS exposure.N-Phenylpropenoyl-l-amino acids (NPAs) are inducible nitric oxide synthase (iNOS) inhibitors possessing preventive effects for Parkinson’s disease (PD). click here Here, structural modifications for improving the iNOS inhibitory activity and blood-brain barrier (BBB) permeability of NPAs were conducted, leading to 20 optimized NPA derivatives (1-20). Compound 18, with the most potent activity (IC50 = 74 nM), high BBB permeability (Pe = 19.1 × 10-6 cm/s), and high selectivity over other NOS isoforms, was selected as the lead compound. Further studies demonstrated that 18 directly binds to iNOS. In the 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP)-induced acute PD model, the oral administration of 18 (1 and 2 mg/kg) exerted preventive effects by alleviating the loss of dopaminergic (DAergic) neurons. Notably, in the MPTP-/probenecid-induced chronic PD model, the same dose of 18 also displayed a therapeutic effect by repairing the damaged DAergic neurons. Finally, good pharmacokinetic properties and low toxicity made 18 a promising candidate for the treatment of PD.Managing the dynamics of spin-triplet electronic states is crucial for achieving high-performance organic photovoltaics. Here we show that the replacement of fullerene with non-fullerene acceptor (NFA) molecules leads to suppression of triplet recombination and thus more efficient charge generation. This indicates that the relaxation of charges to the local triplet exciton state, although energetically allowed, is outcompeted by the thermally activated separation of interfacial charge-transfer excitons (CTEs) in the NFA-based system. By rationalizing our results with Marcus theory, we propose that triplet recombination in the fullerene system is driven by the small energy difference and strong electronic couplings between the CTE state and the lowest-lying triplet exciton state (T1) of fullerene acceptor molecules. In contrast, the large energy difference and small electronic couplings between these states in the NFA-based blends lead to sufficiently slow triplet relaxation rate compared to the charge separation rate (≪1010 s-1), thus preventing triplet recombination.Doping liquid-crystal phases with nanoparticles is a fast-growing field with potential breakthroughs due to the combination of the properties brought by the two components. One of the main challenges remains the long-term stability of the hybrid system, requiring complex functionalization of the nanoparticles at the expense of their self-assembly properties. Here we demonstrate the successful synthesis of additive-free noble-metal nanoparticles at the surface of charged inorganic nanotubes. Transmission electron microscopy and UV-visible spectroscopy confirm the stabilization of metallic nanoparticles on nanotubes. Meanwhile, the spontaneous formation of liquid-crystals phases induced by the nanotubes is observed, even after surface modification with metallic nanoparticles. Small-angle X-ray scattering experiments reveal that the average interparticle distance in the resulting hybrids can be easily modulated by controlling electrostatic interactions. As a proof-of-concept, we demonstrate the effectiveness of our method for the preparation of homogeneous transparent hybrid films with a high degree of alignment.For revDSD double hybrids, the Görling-Levy second-order perturbation theory component is an Achilles’ heel when applied to systems with significant near-degeneracy (“static”) correlation. We have explored its replacement by the direct random phase approximation (dRPA), inspired by the SCS-dRPA75 functional of Kállay and co-workers. The addition to the final energy of both a D4 empirical dispersion correction and of a semilocal correlation component lead to significant improvements, with DSD-PBEdRPA75-D4 approaching the performance of revDSD-PBEP86-D4 and the Berkeley ωB97M(2). This form appears to be fairly insensitive to the choice of the semilocal functional but does exhibit stronger basis set sensitivity than the PT2-based double hybrids (due to much larger prefactors for the nonlocal correlation). As an alternative, we explored adding an MP3-like correction term (in a medium-sized basis set) to a range-separated ωDSD-PBEP86-D4 double hybrid and found it to have significantly lower WTMAD2 (weighted mean absolute deviation) for the large and chemically diverse GMTKN55 benchmark suite; the added computational cost can be mitigated through density fitting techniques.