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11.
Tuncay TuncÛ Musa Sar Rahmi Yagbasan Habibe Tezcan Ertan SÛahin 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):o192-o193
Molecules of the title compound (alternative name p‐methoxybenzaldehyde 2‐pyridylhydrazone), C13H13N3O, adopt an E configuration about the azomethine C=N double bond. Molecules are almost planar, the dihedral angle between the pyridine and methoxyphenyl rings being only 6.19 (12)°. Pairwise N—H⃛N hydrogen bonds [R(8) in graph‐set notation] link centrosymmetrically related molecules into discrete pairs. 相似文献
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The Schrödinger equation is solved exactly for some well known potentials. Solutions are obtained reducing the Schrödinger equation into a second order differential equation by using an appropriate coordinate transformation. The Nikiforov-Uvarov method is used in the calculations to get energy eigenvalues and the corresponding wave functions. 相似文献
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Fatma Tezcan Hümeyra Paaolu Okan Z. Yeilel Halis
lmez Hasan Ibudak Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):m335-m337
In the crystal structure of the title compound, [Ni(C6H6N2O)2(H2O)2](C7H4NO3S)2·4H2O or [Ni(pia)2(H2O)2](sac)2·4H2O (pia is picolinamide or pyridine‐2‐carboxamide, and sac is the saccharinate anion), the Ni2+ cation, located on a centre of symmetry, is coordinated by two symmetry‐related aqua ligands together with a pair of symmetry‐related bidentate pia molecules and exhibits a distorted octahedral environment. The unique unligated sac anion in the asymmetric unit resides on a general position and has a single negative charge. The coordinated water molecules link the sac ions to the metal complex via O—H⋯O hydrogen bonds. In addition, the sac ions are linked to the metal complex via intermolecular π–π interactions between the benzene ring of the sac ion and the pyridine ring of a pia ligand. Each uncoordinated water molecule is hydrogen bonded to sac moieties through O—H⋯O and O—H⋯N hydrogen bonds. 相似文献
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合成了分别以5-(4-甲基丙烯酰氧苯基)-10,15,20-三苯基锌卟啉(ZnMOTPP)和5-(4-甲基丙烯酰氧苯基)-10,15,20-三苯基钆卟啉(GdMOTPP)为功能单体, 甲基丙烯酸(MAA)为辅助功能单体的甲基磷酸二甲酯(DMMP)分子印迹聚合物微球. 扫描电子显微镜(SEM)表征结果表明, 微球平均粒径为50~100 μm, 粒度均匀. 与甲基丙烯酸作为功能单体的分子印迹聚合物微球的吸附性能和特异性进行对比发现, ZnMOTPP分子印迹微球的吸附性能优于 GdMOTPP分子印迹微球, 金属卟啉分子印迹微球的吸附性能优于仅以甲基丙烯酸作为功能单体的分子印迹微球, 并且微球对其印迹分子DMMP具有特异性吸附. Scatchard分析表明, DMMP分子印迹空穴中只存在一类结合位点, MIPMs-Zn+MAA的最大吸附量Qmax=148 μmol/g, MIPMs-Gd+MAA的Qmax=78.9 μmol/g, MIPMs-MAA的Qmax=13.57 μmol/g. 相似文献
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以卟啉及其衍生物和特异性染料为敏感化学元件, 基于交叉响应原理构建了识别蛋白质的可视6×6阵列. 该阵列以颜色差谱图显示其与蛋白质作用呈现的特异性光谱反应, 采用聚类分析、 主成分分析和欧氏距离对图谱进行了分析. 结果表明, 该阵列可以鉴别模式蛋白牛血清白蛋白(BSA)、 牛血红蛋白(BHb)和卵清白蛋白(Ova)及其混合物, 且有望实现定量分析. 此外, 阵列的高敏感性使其不仅能识别天然蛋白质和不同变性程度的蛋白质, 还能对其热变性过程进行可视化实时监控. 该阵列产生的特殊颜色变化与蛋白质的空间构型、 微环境pH值的差异及溶解度有关. 因此, 该方法不仅能实现对蛋白质的快速识别, 为蛋白质热变性机理的研究提供新途径, 而且在临床医学和食品安全等的实时快速检测方面有潜在的应用价值. 相似文献
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Charge transport properties of polyimide films implanted with 80 keV Co ions at two different fluences (series I: 1.25 × 10^17 ions/cm^2, series Ⅱ: 1.75 × 10^17 ions/cm^2) are studied in detail. For series I, the temperature dependence of surface resistivity fits Mott's equation very well. It is on the insulating side of the insulator-metal transition (IMT). However, for series Ⅱ, the temperature dependence of surface resistivity is not in agreement with Mott's equation. It is on the metallic side of lMT. The magnetotransport properties of these two series are also studied. No significant magnetoresistive effect is observed for series I at both 5 K and 300 K. For series Ⅱ, an obvious magnetoresistive effect is observed at 5 K, while there is no magnetoresistive effect at 300 K. Rutherford backscattering spectrometry (RBS) is applied to confirm the actual fluence for these two series. 相似文献
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Presented in the context of classical molecular mechanics and dynamics are multilevel summation methods for the fast calculation of energies/forces for pairwise interactions, which are based on the hierarchical interpolation of interaction potentials on multiple grids. The concepts and details underlying multigrid interpolation are described. For integration of molecular dynamics the use of different time steps for different interactions allows longer time steps for many of the interactions, and this can be combined with multiple grids in space. Comparison is made to the fast multipole method, and evidence is presented suggesting that for molecular simulations multigrid methods may be superior to the fast multipole method and other tree methods. 相似文献
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