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排序方式: 共有73条查询结果,搜索用时 16 毫秒
1.
Hristo Rasheev Prof. Dr. Radostina Stoyanova Prof. Dr. Alia Tadjer 《Chemphyschem》2021,22(11):1110-1123
The construction of hybrid metal-ion batteries faces a plethora of challenges. A critical one is to unveil the solvation/desolvation processes at the molecular level in electrolytes that ensure efficient transfer of several types of charge carriers. This study reports first results on simulations of mixed-ion electrolytes. All combinations of homo- and hetero-binuclear complexes of Li+, Na+ and Mg2+, solvated with varying number of ethylene carbonate (EC) molecules are modeled in non-polar and polar environment by means of first principles calculations and compared to the mononuclear analogues in terms of stability, spatial organization, charge distribution and solvation/desolvation behavior. The used PF6− counterion is shown to have minor impact on the geometry of the complexes. The desolvation energy penalty of binuclear complexes can be lowered by the fluoride ions, emerging upon the PF6− decay. These model investigations could be extended to rationalize the solvation structure and ionic mobility in dual-ion electrolytes. 相似文献
2.
Quentin Vanbellingen Paul Servin Anaïs Coinaud Sonia Mallet-Ladeira Rgis Laurent Anne-Marie Caminade 《Molecules (Basel, Switzerland)》2021,26(8)
Pyridine, pyridine imine, and bipyridine imine ligands functionalized by a phenol have been synthesized and characterized, in many cases by X-ray diffraction. Several of these N-, N,N-, and N,N,N,-ligands have been grafted onto the surface of phosphorhydrazone dendrimers, from generation 1 to generation 3. The complexation ability of these monomers and dendrimers towards palladium(II) has been assayed. The corresponding complexes have been either isolated or prepared in situ. In both cases, the monomeric and dendritic complexes have been tested as catalysts in Heck couplings and in Sonogashira couplings. In some cases, a positive dendritic effect has been observed, that is, an increase of the catalytic efficiency proportional to the dendrimer generation. 相似文献
3.
A. Alia 《Acoustical Physics》2018,64(1):10-17
Several time-domain methods have been widely used to predict impulse response in acoustics. Despite its great potential, Discrete Huygens Method (DHM) has not been as widely used in the domain of ultrasonic diffraction as in other fields. In fact, little can be found in literature about the application of the DHM to diffraction phenomenon that can be described in terms of direct and edge waves, a concept suggested by Young since 1802. In this paper, a simple axisymmetric DHM-model has been used to simulate the transient ultrasonic field radiation of a baffled transducer and its diffraction by a target located on axis. The results are validated by impulse response based calculations. They indicate the capability of DHM to simulate diffraction occurring at transducer and target edges and to predict the complicated transient field in pulse mode. 相似文献
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5.
Yi Chen Chan Abdussalam Salhin Mohamed Ali Melati Khairuddean Kooi Yeong Khaw Vikneswaran Murugaiyah Alireza Basiri 《中国化学快报》2013,24(7):609-612
Thiosemicarbazones of 2-amino-5-chlorobenzophenone and 3-aminobenzophenone(L1-L4) have been synthesized and their Cu(Ⅱ) complexes(1-4) were afforded via coordination with cupric chloride.All these compounds were characterized by UV-vis and IR spectroscopy together with CHN elemental analysis.NMR spectroscopy was also applied to characterize the ligands.In vitro chohnesterase inhibitory assays for the complexes(1-4) showed IC50 values less than 10μmol/L,with complex 1 exhibiting the most activity,IC50=2.15μmol/L and 2.16μmol/L for AChE and BuChE,respectively. Molecular modeling simulation revealed the binding interaction template for complex 1 with the AChE and BuChE receptors.In DPPH assay,the complexes also showed more in vitro antioxidant activities in comparison to their parent ligands. 相似文献
6.
Alia Jouhara Eric Quarez Franck Dolhem Michel Armand Nicolas Dupr Philippe Poizot 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(44):15827-15831
The ever‐increasing demand for rechargeable batteries induces significant pressure on the worldwide metal supply, depleting resources and increasing costs and environmental concerns. In this context, developing the chemistry of anion‐inserting electrode organic materials could promote the fabrication of molecular (metal‐free) rechargeable batteries. However, few examples have been reported because little effort has been made to develop such anionic‐ion batteries. Here we show the design of two anionic host electrode materials based on the N‐substituted salts of azaaromatics (zwitterions). A combination of NMR, EDS, FTIR spectroscopies coupled with thermal analyses and single‐crystal XRD allowed a thorough structural and chemical characterization of the compounds. Thanks to a reversible electrochemical activity located at an average potential of 2.2 V vs. Li+/Li, the coupling with dilithium 2,5‐(dianilino)terephthalate (Li2DAnT) as the positive electrode enabled the fabrication of the first all‐organic anionic rechargeable batteries based on crystallized host electrode materials capable of delivering a specific capacity of ≈27 mAh/gelectrodes with a stable cycling over dozens of cycles (≈24 Wh/kgelectrodes). 相似文献
7.
In this work, we experimentally investigated the surface‐enhanced Raman spectroscopy (SERS) activity of faceted gold nanoparticles, which have been theoretically predicted to yield giant enhancements. Glycine was used to determine the SERS activity as a function of pH and ionic strength and to estimate the corresponding enhancement factor (EF). By optimizing the synthesis conditions of the flat prismatic nanoparticles, it was possible to control their size and shape. We demonstrate that the maximum SERS intensity increases with the edge length of the triangle, reaching a maximum EF of ∼1013 for 1.9 µm triangles (the largest tested). The corresponding glycine detection limit was as low as 10−12 M , close to the single‐molecule threshold. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
8.
9.
Eugenio Daviso Shipra Prakash A. Alia Peter Gast Gunnar Jeschke J?rg Matysik 《Applied magnetic resonance》2010,37(1-4):49-63
Photochemically induced dynamic nuclear polarization (photo-CIDNP) is observed with time-resolved 15N magic-angle spinning (MAS) nuclear magnetic resonance (NMR) in uniformly 15N-labeled reaction centers (RCs) of the purple bacterium Rhodobacter (Rb.) sphaeroides R26 under illumination with nanosecond laser flashes. The 15N NMR signals enhanced by the solid-state photo-CIDNP effect are related to electron spin densities in the primary radical pair and allow for reconstruction of the electronic structure at atomic scale. New assignments for the photochemically active nitrogens are proposed based on simulations of the intensities. The ratio of electron spin densities between cofactors P L and P M is observed to be about 4:1. The origin of the high asymmetry is discussed. 相似文献
10.
Eugenio Daviso Anna Diller Peter Gast A. Alia Johan Lugtenburg Marc G. Müller J?rg Matysik 《Applied magnetic resonance》2010,38(1):105-116
Photochemically induced dynamic nuclear polarization magic-angle spinning nuclear magnetic resonance (photo-CIDNP MAS NMR)
allows for the investigation of the electronic structure of the photochemical machinery of photosynthetic reaction centers
(RCs) at atomic resolution. For such experiments, either continuous radiation from white xenon lamps or green laser pulses
are applied to optically dense samples. In order to explore their optical properties, optically thick samples of isolated
and quinone-removed RCs of the purple bacteria of Rhodobacter sphaeroides wild type are studied by nanosecond laser-flash 13C photo-CIDNP MAS NMR using excitation wavelengths between 720 and 940 nm. Action spectra of both the transient nuclear polarization
as well as the nuclear hyperpolarization, remaining in the electronic ground state at the end of the photocycle, are obtained.
It is shown that the signal intensity is limited by the amount of accessible RCs and that the different mechanisms of the
photo-CIDNP production rely on the same photophysical origin, which is the photocycle induced by one single photon. 相似文献