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1.
Is it True That the Normal Valence‐Length Correlation Is Irrelevant for Metal–Metal Bonds? 下载免费PDF全文
Dr. Vijay Singh Dr. Mudit Dixit Dr. Monica Kosa Prof. Dan Thomas Major Prof. Elena Levi Prof. Dr. Doron Aurbach 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(15):5269-5276
The most intriguing feature of metal–metal bonds in inorganic compounds is an apparent lack of correlation between the bond order and the bond length. In this study, we combine a variety of literature data obtained by quantum chemistry and our results based on the empirical bond valence model (BVM), to confirm for the first time the existence of a normal exponential correlation between the effective bond order (EBO) and the length of the metal–metal bonds. The difference between the EBO and the formal bond order is attributed to steric conflict between the (TM)n cluster (TM=transition metal) and its environment. This conflict, affected mainly by structural type, should cause high lattice strains, but electron redistribution around TM atoms, evident from the BVM calculations, results in a full or partial strain relaxation. 相似文献
2.
Ephrath Solel Doron Pappo Ofer Reany Tom Mejuch Renana Gershoni-Poranne Mark Botoshansky Amnon Stanger Ehud Keinan 《Chemical science》2020,11(48):13015
Flat corannulene has been considered so far only as a transition state of the bowl-to-bowl inversion process. This study was driven by the prediction that substituents with strong steric repulsion could destabilize the bowl-shaped conformation of this molecule to such an extent that the highly unstable planar geometry would become an isolable molecule. To examine the substituents'' effect on the corannulene bowl depth, optimized structures for the highly-congested decakis(t-butylsulfido)corannulene were calculated. The computations, performed with both the M06-2X/def2-TZVP and the B3LYP/def2-TZVP methods (the latter with and without Grimme''s D3 dispersion correction), predict that this molecule can achieve two minimum structures: a flat carbon framework and a bowl-shaped structure, which are very close in energy. This rather unusual compound was easily synthesized from decachlorocorannulene under mild reaction conditions, and X-ray crystallographic studies gave similar results to the theoretical predictions. This compound crystallized in two different polymorphs, one exhibiting a completely flat corannulene core and the other having a bowl-shaped conformation.The first flat metal-free corannulene derivative was predicted by computations and achieved by synthesis. 相似文献
3.
Daniel Sharon Daniel Hirshberg Michal Afri Aryeh A. Frimer Malachi Noked Doron Aurbach 《Journal of Solid State Electrochemistry》2017,21(7):1861-1878
During the last two decades, we have observed a dramatic increase in the electrification of many technologies. What has enabled this transition to take place was the commercialization of Li-ion batteries in the early nineties. Mobile technologies such as cellular phones, laptops, and medical devices make these batteries crucial for our contemporary lifestyle. Like any other electrochemical cell, the Li-ion batteries are restricted to the thermodynamic limitations of the materials. It might be that the energy density of the most advance Li-ion battery is still too low for demanding technologies such as a full electric vehicle. To really convince future customers to switch from the internal combustion engine, new batteries and chemistry need to be developed. Non-aqueous metal-oxygen batteries—such as lithium–oxygen, sodium–oxygen, magnesium–oxygen, and potassium–oxygen—offer high capacity and high operation voltages. Also, by using suitable polar aprotic solvents, the oxygen reduction process that occurs during discharge can be reversed by applying an external potential during the charge process. Thus, in theory, these batteries could be electrically recharged a number of times. However, there are many scientific and technical challenges that need to be addressed. The current review highlights recent scientific insights related to these promising batteries. Nevertheless, the reader will note that many conclusions are applicable in other kinds of batteries as well. 相似文献
4.
Okashy Sivan Luski Shalom Elias Yuval Aurbach Doron 《Journal of Solid State Electrochemistry》2018,22(10):3289-3301
Journal of Solid State Electrochemistry - Silicon is considered to be a very attractive anode material for next-generation lithium-ion batteries due to its high theoretical capacity... 相似文献
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Dr. Umesh A. Kshirsagar Regev Parnes Hagit Goldshtein Dr. Rivka Ofir Dr. Raz Zarivach Dr. Doron Pappo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(40):13575-13583
An iron‐based cross‐dehydrogenative coupling (CDC) approach was applied for the diversity‐oriented synthesis of coumestrol‐based selective estrogen receptor modulators (SERMs), representing the first application of CDC chemistry in natural product synthesis. The first stage of the two‐step synthesis of coumestrol involved a modified aerobic oxidative cross‐coupling between ethyl 2‐(2,4‐dimethoxybenzoyl)acetate and 3‐methoxyphenol, with FeCl3 (10 mol %) as the catalyst. The benzofuran coupling product was then subjected to sequential deprotection and lactonization steps, affording the natural product in 59 % overall yield. Based on this new methodology other coumestrol analogues were prepared, and their effects on the proliferation of the estrogen receptor (ER)‐dependent MCF‐7 and of the ER‐independent MDA‐MB‐231 breast cancer cells were tested. As a result, new types of estrogen receptor ligands having an acetamide group instead of the 9‐hydroxyl group of coumestrol were discovered. Both 9‐acetamido‐coumestrol and 8‐acetamidocoumestrol were found more active than the natural product against estrogen‐dependent MCF‐7 breast cancer cells, with IC50 values of 30 and 9 nM , respectively. 相似文献
7.
Mor Ben‐Lulu Eden Gaster Anna Libman Prof. Dr. Doron Pappo 《Angewandte Chemie (International ed. in English)》2020,59(12):4835-4839
Biaryl‐bridged cyclic peptides comprise an intriguing class of structurally diverse natural products with significant biological activity. Especially noteworthy are the antibiotics arylomycin and its synthetic analogue G0775, which exhibits potent activity against Gram‐negative bacteria. Herein, we present a simple, flexible, and reliable strategy based on activating‐group‐assisted catalytic oxidative coupling for assembling biaryl‐bridged cyclic peptides from natural amino acids. The synthetic approach was utilized for preparing a number of natural and unnatural biaryl‐bridged cyclic peptides, including arylomycin/G0775 and RP 66453 cyclic cores. 相似文献
8.
Sen Ye Nir Hananya Ori Green Hansen Chen Angela Qian Zhao Jiangang Shen Doron Shabat Dan Yang 《Angewandte Chemie (International ed. in English)》2020,59(34):14326-14330
Selective and sensitive molecular probes for hydrogen peroxide (H2O2), which plays diverse roles in oxidative stress and redox signaling, are urgently needed to investigate the physiological and pathological effects of H2O2. A lack of reliable tools for in vivo imaging has hampered the development of H2O2 mediated therapeutics. By combining a specific tandem Payne/Dakin reaction with a chemiluminescent scaffold, H2O2‐CL‐510 was developed as a highly selective and sensitive probe for detection of H2O2 both in vitro and in vivo. A rapid 430‐fold enhancement of chemiluminescence was triggered directly by H2O2 without any laser excitation. Arsenic trioxide induced oxidative damage in leukemia was successfully detected. In particular, cerebral ischemia‐reperfusion injury‐induced H2O2 fluxes were visualized in rat brains using H2O2‐CL‐510 , providing a new chemical tool for real‐time monitoring of H2O2 dynamics in living animals. 相似文献
9.
Mariana Pokrass Doron Azulay Isaac Balberg Nurit Atar Raz Gvishi Menachem Nathan 《Journal of Sol-Gel Science and Technology》2014,70(3):517-527
Electrical properties of multi-walled carbon nanotubes (MWNTs)/hybrid-glass nanocomposites prepared by the fast-sol–gel reaction were investigated in light of percolation theory. A good correlation was found between the experimental results and the theory. We obtained a percolation threshold ? c = 0.22 wt%, and a critical exponent of t = 1.73. These values are reported for the first time for a silica-based system. The highest conductivity measured on the MWNT/hybrid-glass nanocomposites was σ ≈ 10?3(Ω cm)?1 for 2 wt% carbon nanotube (CNT) loading. The electrical conductivity was at least 12 orders of magnitude higher than that of pure silica. Electrostatic force microscopy and conductive-mode atomic force microscopy studies demonstrated conductivity at the micro-level, which was attributed to the CNT dispersed in the matrix. It appears that the dispersion in our MWNT/hybrid-glass system yields a particularly low percolation threshold compared with that of a MWNT/silica-glass system. Materials with electrical conductivities described in this work can be exploited for anti-static coating. 相似文献
10.
Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer 下载免费PDF全文
Daniel Roston Amnon Kohen Dvir Doron Dan T. Major 《Journal of computational chemistry》2014,35(19):1411-1417
Recent experimental and theoretical studies have proposed that enzymes involve networks of coupled residues throughout the protein that participate in motions accompanying chemical barrier crossing. Here, we have examined portions of a proposed network in dihydrofolate reductase (DHFR) using quantum mechanics/molecular mechanics simulations. The simulations use a hybrid quantum mechanics‐molecular mechanics approach with a recently developed semiempirical AM1‐SRP Hamiltonian that provides accurate results for this reaction. The simulations reproduce experimentally determined catalytic rates for the wild type and distant mutants of E. coli DHFR, underscoring the accuracy of the simulation protocol. Additionally, the simulations provide detailed insight into how residues remote from the active site affect the catalyzed chemistry, through changes in the thermally averaged properties along the reaction coordinate. The mutations do not greatly affect the structure of the transition state near the bond activation, but we observe differences somewhat removed from the point of C? H cleavage that affect the rate. The mutations have global effects on the thermally averaged structure that propagate throughout the enzyme and the current simulations highlight several interactions that appear to be particularly important. © 2014 Wiley Periodicals, Inc. 相似文献