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241.
Ab initio molecular orbital theory and density functional theory have been used to study nine isomers of N7 ionic clusters with low spin at the HF/6-31G*, MP2/6-31G*, B3LYP/6-31G*, and B3LYP/6-311(+)G* levels of theory. All stationary
points are examined with harmonic vibrational frequency analyses. Four N7
+ isomers and five N7
− isomers are determined to be local minima or very close to the minima on their potential-energy hypersurfaces, respectively.
For N7
+ and N7
−, the energetically low lying isomers are open-chain structures (C
2
v
and C
2
v
or C2). The results are very similar to those of other known odd-number nitrogen ions, such as N5
+, N9
+, and N9
−, for which the open-chain structures are also the global minima. This research suggests that the N7 ionic clusters are likely to be stable and to be potential high-energy-density materials if they could be synthesized.
Received: 16 July 2001 / Accepted: 8 October 2001 / Published online: 21 January 2002 相似文献
242.
Aromatic molecular "clips" bearing two symmetrically bound platinum moieties have been prepared. The molecular "clip" 4 readily self-assembled with linear linkers such as 4,4'-bipyridyl, 1,4-bis[2-(4-isocyano-3,5-diisopropylphenyl)ethynyl]benzene, and nicotinic acid to form molecular rectangles. The overall dimensions of the rectangle 7 were 7.3 Angstroms x 15.3 Angstroms. The molecular "clip" also self-assembled with tritopic pyridyl and isocyanide ligands to form trigonal prismatic frameworks. The characterization of the supramolecules by multinuclear NMR, electrospray mass spectrometry, and X-ray crystal structures is also reported. 相似文献
243.
Jun?ZhangEmail author Pei-Hong?Deng Yong-Lan?Feng Yun-Fei?Kuang Jin-Jun?Yang 《Mikrochimica acta》2004,147(4):279-282
A carbon black microelectrode modified by -MnO2 has been prepared. The electrocatalytical oxidation of ascorbic acid (AA) at this microelectrode was investigated. The 2nd-order linear scan voltammograms of AA are recorded from –0.5 to 0.5V (vs. SCE). The relationship between the oxidation peak current of AA and its concentration in the range of 1.0×10–64.0×10–3molL–1 is linear. The detection limit (3) was found to be 6.0×10–7molL–1. Also, the determination of AA in samples is evaluated, and the results are satisfactory. 相似文献
244.
采用多拷贝同时搜寻法(MCSS), 并结合现有微管抑制剂的SAR及3D-QSAR对β微管蛋白中Taxol(紫杉醇)结合腔的性质进行了分析. 结构研究结果表明, Taxol结合腔以疏水性质为主, 并指出官能团分布的具体位置: 在Phe270上方(Leu361-Pro272-Leu273-Leu228之间)的弧形区域、Asp26羧基下方及其与Glu22羧基之间、M-loop的中部, 以及Asp224内侧且靠近Arg276的胍基的位置. 而Asp224的内侧又是新提出的结合位点. 研究结果符合现有微管抑制剂的SAR, 为现有抗肿瘤药物的结构改造以及小分子微管抑制剂设计提供了理论依据. 相似文献
245.
[Ce(NO3)5H2O]·(C3H5N2)2的合成、晶体结构及热分析 总被引:2,自引:0,他引:2
Colorless crystal, [Ce(NO3)5H2O]·(C3N2H5)2, has been obtained from the reaction of Ce(NO3)3 with imdazole in the aqueous solution and its crystal structure has been determined by single crystal X-ray diffraction techniques.The crystal belongs to triclinic, space group P1. The cell parameters are: a = 0.7489(1) um, b = 0.7914(2) nm, c = 1.8139(3) nm, a = 89.39(2)°, β = 89.37(l) °,γ = 63.18(2)°, Dc = 2.1g·cm-3, Z = 2, R = 0.0319.In the compound, all of five nitrates are bidentate and one molecule of water is monodentate, the coordination number of Ce (Ⅲ) is 11.The processes of thermal decomposition of the compound was proposed by its TGcurve. 相似文献
246.
JiChengCHU HongShengGUO JunBiaoCHANG KangZHAO 《中国化学快报》2004,15(7):785-786
The synthesis of novel nucleoside analog (3R)-2,3-dideoxy-3-(N-hydroxy-N-methylamino)-L-arabinofuranosyl uracil was studied. A twelve-step synthetic route, started from L-ascorbic acid, was designed, and the final product was obtained in 20.8% yield. 相似文献
247.
Catalytic Enantioselective Reduction of Prochiral Ketones with Chiral Ferrocenyl Amino Alcohols 总被引:1,自引:0,他引:1
The asymmetric reduction of prochiral ketones was catalyzed by a class of recoverable and highly stable chiral ferrocenyl amino alcohols derived from natural amino acids to yield optically active secondary alcohols in high chemical yields and moderate to good enantiomeric excesses. 相似文献
248.
Luo J Zheng QY Chen CF Huang ZT 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(20):5917-5928
A series of inherently chiral calix[4]arenes with cone and partial cone conformations and with crown ether moieties of variable size have been readily synthesized. By taking advantage of the carboxy appendage on the lower rim, these were condensed with the chiral auxiliary (S)-BINOL to form diastereomers which, in most cases, could be separated by preparative TLC, or more desirably, by column chromatography on silica gel (diastereomeric excess >99 % based on HPLC analysis). Seven enantiopure antipodes of inherently chiral calix[4]crowns were obtained after hydrolysis. It has been found that both the size of the crown moiety and alkylation of the last phenolic hydroxy group (accompanied with or without a change in the conformation) affect the separation of the diastereomers. 相似文献
249.
250.
Jun Dai Liqiang Xu Zengli Fang Daopeng Sheng Qingfeng Guo Zeyu Ren Kang Wang Yitai Qian 《Chemical physics letters》2007,440(4-6):253-258
Straight boron nitride nanotubes (BNNTs) with pure hexagonal phase were conveniently prepared by heating the mixture of Mg(BO2)2 · H2O, NH4Cl, NaN3 and Mg powder in an autoclave at 600 °C for 20–60 h. These BNNTs had diameters mainly ranging 30–300 nm and lengths up to 5 μm, and a majority of them had at least one closed end. Besides the traditional end tips, additional cone-like tips were frequently found to be attached on the BNNTs. The effects of temperature, reactants and the possible mechanism of the catalytic formation of the BNNTs are discussed. 相似文献