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The quest for alternative energy sources has been spurred by the drawbacks and environmental risks of fossil fuels, with hydrogen emerging as a viable contender. But finding materials that can effectively store hydrogen with the best adsorption energy is a major obstacle to building a hydrogen‐based economy. As a result, a significant amount of research has been conducted worldwide to examine fullerene's (C60) potential for hydrogen adsorption. The results of extensive DFT calculations are presented here, pertaining to the adsorption of hydrogen molecules onto fullerenes doped with alkali metals, namely Rubidium (Rb), Ceasium (Cs), and Fransium (Fr). The study analyzes a number of parameters, such as global properties, electronic, optical, and surface annihilation energy. These analyses are performed using the Gaussian 09 simulation package with the 6–31G/B3LYP level of theory DFT methodology. The findings show that an exothermic process is involved in the adsorption of hydrogen onto fullerene doped alkali elements, as evidenced by the negative adsorption energy. The attractive interactions between the polarized dipole of hydrogen molecules and the surface dipole of doped fullerenes can be the cause of this exothermicity. These results imply that fullerenes decorated with alkali metals are promising as likely hydrogen storage media. [ABSTRACT FROM AUTHOR]

The current investigation conducts a thorough analysis of the nonlinear optical properties, binding characteristics, and electronic features of 1‐proplene‐3‐methylimidazolium (PMIM)‐X ionic liquid (IL) crystal. These findings reveal that the dissociation energy of PMIM‐X indicates a preference for ionic dissociation over neutral dissociation. Notably, the ionic dissociation energy shows an increasing trend with both the electron affinity (EA) and the size of X. In the process of forming the IL crystal PMIM‐X, this study observes a charge transfer from PMIM to X species. It is noteworthy that the extent of charge transfer intensifies with the increasing size of X. Additionally, the calculated energy gap exhibits a positive correlation with both EA and the size of X. Although these results suggest promising nonlinear optical behavior for PMIM‐X, it is crucial to acknowledge the limitations of the study. All calculations are conducted on single atoms in the gas phase, overlooking potential effects that may arise in the liquid phase or bulk conditions. Therefore, future investigations should consider these factors for a more comprehensive understanding of the behavior of PMIM‐X in practical applications. [ABSTRACT FROM AUTHOR]

In this study the dielectric properties are experimentally studied and also analyzed the influence of guest particles on the functional properties of various liquid crystals. The polar and elastic energy of the nanoparticles is found to affect the functional energy of pure suspension. In addition to this, the functional dielectric anisotropy of the dispersed system takes modified form. In this study experiments are performed on various materials to find dielectric anisotropy and also found in good agreement with theoretical explanation. [ABSTRACT FROM AUTHOR]

Hypotensive influences of benzodiazepines and other GABAA receptor ligands, recognized in clinical practice, seem to stem from the existence of "vascular" GABAA receptors in peripheral blood vessels, besides any mechanisms in the central and peripheral nervous systems. We aimed to further elucidate the vasodilatatory effects of ligands acting through GABAA receptors. Using immunohistochemistry, the rat aortic smooth muscle layer was found to express GABAA γ2 and α1-5 subunit proteins. To confirm the role of "vascular" GABAA receptors, we investigated the vascular effects of standard benzodiazepines, midazolam, and flumazenil, as well as the novel compound MP-III-058. Using two-electrode voltage clamp electrophysiology and radioligand binding assays, MP-III-058 was found to have modest binding but substantial functional selectivity for α5β3γ2 over other αxβ3γ2 GABAA receptors. Tissue bath assays revealed comparable vasodilatory effects of MP-III-058 and midazolam, both of which at 100 µmol/L concentrations had efficacy similar to prazosin. Flumazenil exhibited weak vasoactivity per se, but significantly prevented the relaxant effects of midazolam and MP-III-058. These studies indicate the existence of functional GABAA receptors in the rat aorta, where ligands exert vasodilatory effects by positive modulation of the benzodiazepine binding site, suggesting the potential for further quest for leads with optimized pharmacokinetic properties as prospective adjuvant vasodilators. [ABSTRACT FROM AUTHOR]