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111.
《Comptes Rendus Chimie》2017,20(2):190-196
Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to model the nanotubes. Geometry optimization is performed at the PM7 semiempirical level, and subsequent single-point energy calculations are carried out via Hartree–Fock and B3LYP methods, using the 6-311G basis set. Semiempirical and ab initio methods are used to obtain strain energy, charge distribution, dipole moment, |HOMO-LUMO| gap energy, density of states and orbital contribution. The gap energy of the armchair structure is 3.82 eV, whereas that of the zigzag structure is 3.92 eV, in agreement with experimental data. 相似文献
112.
Zheng-Jun Quan Rong-Guo Ren Xiao-Dong Jia Yu-Xia Da Zhang Zhang Xi-Cun Wang 《Tetrahedron》2011,67(13):2462-2467
N-Alkoxymethylation of heterocyclic compounds with diethyl phosphite via cleavage of P-O bond was investigated and a series of N3-ethoxymethylated heterocyclic compounds were synthesized. A mechanism in which diethyl phosphite acts as an efficient surrogate of ethanol was proposed and supported by several evidences. 相似文献
113.
Mudumala Veeranarayana ReddySomeshwar D. Dindulkar Yeon Tae Jeong 《Tetrahedron letters》2011,52(37):4764-4767
α-Aminophosphonates were synthesized in a simple and efficient method from the three-component condensation reaction of 5-amino 2,2-difluoro-1,3-benzodioxole, aromatic aldehydes, and diethyl phosphite by silica-supported boron trifluoride (BF3·SiO2) in ionic liquid ([bmim][HCl]) under solvent-free conditions at room temperature in good to excellent yields and short reaction times. The catalyst can be recovered and reused for several times without any significant loss of activity. It was observed that a homogeneous reaction medium proved beneficial for the yield of the reaction. 相似文献
114.
Oracio Serrano 《Journal of organometallic chemistry》2011,696(10):2217-2219
The nickel (0) compound Ni(COD)(GaAr′)2 (Ar′ = C6H3-2,6-(C6H3-2,6-i-Pr2)2), 1, was synthesized by the reaction of Ni(COD)2 (COD = 1,5-cyclooctadiene) with (GaAr′)2. Compound 1 reacted with ethylene at 25 °C and at 1 atm pressure to give the bimetallic cluster [Ni2(GaAr′)2(η1:η1-μ2-C2H4)], 2, through the incorporation of one molecule of ethylene and displacement of COD. The structure of 2 featured an unusual Ni2Ga2C2 core bicyclic structure in which the C2H4 moiety bridges the Ga···Ga edge of a Ga2Ni2 tetrahedron. The galliums each carry an η1-bonded Ar′ substituent which complexes the nickel atom by an η6-π interaction with one of its flanking Ar’ rings. 相似文献
115.
Dinorah Gambino Mariana FernándezDiego Santos Gustavo A. EtcheverríaOscar E. Piro Fernando R. PavanClarice Q.F. Leite Isabel TomazFernanda Marques 《Polyhedron》2011,30(7):1360-1366
In the search for gallium bioactive compounds five Ga(III) complexes, [GaIII(L-H)2](NO3), with tridentate salicylaldehyde semicarbazone derivatives as ligands (L) have been synthesized and characterized in the solid state and in solution by different techniques. The crystal structure of [GaIII(L4-H)2](NO3)·2H2O, where L4 is 3-ethoxysalicylaldehyde semicarbazone, was solved by X-ray diffraction methods. The gallium(III) ion is in a distorted octahedral environment, coordinated to two nearly planar and mutually perpendicular 3-ethoxysalicylaldehyde semicarbazonato anions acting as tridentate ligands through their phenol and carbonyl oxygen atoms and their azomethine nitrogen atom. Their biological potential has been explored by evaluating their activity on Mycobacterium tuberculosis, causative agent of tuberculosis, and their cytotoxicity on tumor cell lines. Three different human tumor cell lines were selected that show different degrees of resistance to metallodrugs: ovarian A2780 (low resistance), breast MCF7 (medium resistance) and prostate PC3 (high resistance) cells. Although the complexes have not shown activity on M. tuberculosis, complexation with gallium has led to the enhancement of the cytotoxic potencies of the organic compounds. Those complexes that contain a bromide substituent at the phenolate ring have shown the highest cytotoxicities. In particular, [GaIII(L2-H)2](NO3), where L2 is 5-bromosalicylaldehyde semicarbazone,·has shown a remarkable cytotoxicity on A2780 tumor cell line with an IC50 value of the same order than cisplatin (IC50 Ga-L2 = 2.4 ± 0.3 μM; IC50 cisplatin = 2.0 ± 0.1 μM, 72 h incubation at 37 °C). Interestingly, this complex has also shown moderate cytotoxicity against MCF7 and PC3 cells (IC50 MCF7 = 30 ± 6; IC50 PC3 = 18 ± 3 μM). Therefore, this gallium compound could be considered a promising wide spectrum potential anti-tumor agent. 相似文献
116.
合成对映体纯的药品、农用化学品及风味调料,对化学家来说是个巨大的挑战.目前采用多种不同的方法可以合成这些光学纯化合物,从工业化生产的角度来看,不对称催化反应作为获得光学纯化合物的一种手段,在众多方法中最具经济效益,同时也最具挑战性.该领域的大量出版物, 相似文献
117.
The processes of electron transfer and dissociative scattering are explored for collisions of hyperthermal NO+ on GaAs(110). The experiments reveal a marked angular dependence to O− emergence. A strong correlation between the O− scattering angle and the final atom-surface interaction site provides a map of the lateral dependence to reactivity. The results are modeled by sequential neutralization, dissociation, and electron attachment steps. Classical trajectory calculations, in conjunction with an empirical opacity function, accurately reproduce the experimental results. The opacity function is interpreted as the probability that an electron will attach to a departing O fragment as a function of the last surface site the atom impacts. The experiments indicate that O− emergence occurs predominantly for oxygen atoms which come in close contact with the localized dangling bond states of GaAs(110). 相似文献
118.
John J. Eisch 《Journal of organometallic chemistry》1995,500(1-2):101-115
The evolution of mechanistic insight into the nature of organometallic reactions over the last forty years is recounted from the personal perspective of a chemist trained in the empirical tradition of organometallic chemistry. Starting from the viewpoint prevailing in the 1950s of organometallics as potential carbanionic nucleophiles, this investigator has become persuaded by his researches with Group 13 organometallics of the merits of treating these reagents as organometallic electrophiles. The profound effects that a tricoordinate boron center can exert on the structure and reactivity of boracyclopolyenes is a telling illustration of such boron electrophilicity operating in an intramolecular fashion. The elucidation of the mechanisms of both the carbalumination and the hydroalumination of olefins and acetylenes has adduced cogent evidence for the rate-determining step being the electrophilic attack of tricoordinate aluminum on the carbon-carbon π-electron cloud of the substrate. Finally, in an investigation of the molecular basis for Ziegler-Natta catalysis, the Breslow-Natta soluble catalyst for the polymerization of ethylene, Cp2TiCl2-RnAlCl3−n, was examined in detail and compelling evidence has been adduced that the active catalyst site is the solvent-separated ion-pair, [Cp2TiR]+ [RnAlCl4−n]−.. Here again, the polymerization reaction is initiated by an organometallic electrophile, indeed by an even more powerful cationic electrophile. The net effect of these studies has been an Umpolung in the manner with which this chemist and many of his colleagues view organometallic reaction mechanisms. 相似文献
119.
K. S. A. Butcher Afifuddin T. L. Tansley N. Brack P. J. Pigram H. Timmers K. E. Prince R. G. Elliman 《Applied Surface Science》2004,230(1-4):18-23
Metallic gallium was observed on the surfaces of GaN commercial samples following argon ion milling. SIMS measurements confirmed that the commercial GaN had approximately 0.02% bulk oxygen present. The SIMS signal was standardized using a specimen of known oxygen content, as determined by elastic recoil detection analysis using 200 MeV heavy ions of 197Au. Despite this 2–5% oxygen was observed by XPS in the bulk of the GaN after the argon ion milling. This oxygen is believed to be from the original surface oxide that re-cycles on the GaN surface during the ion milling. 相似文献
120.
We study the concentration of adatoms on GaAs(001) during annealing under MBE conditions. By rapidly cooling the sample from typical growth temperatures and typical As overpressures, the thermal concentration of adatoms can be frozen into small islands on the terraces. The area of the resulting islands is measured with STM far from terrace steps, giving an estimate of the concentration of adatoms during equilibrium. We find that a surprisingly large concentration of adatoms is present for typical growth temperatures, e.g. 0.18 monolayer at 600°C. Possible consequences for current growth models are discussed. 相似文献