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891.
New low-lying isomeric structures of Ar(n)HF clusters are reported for n=6-13. They were determined using simulated annealing and evolutionary programming, for pairwise additive intermolecular potential energy surfaces. New global minima were found for the clusters with n=7, 10, 11. The new lowest-energy structure of Ar(7)HF and several new local minima for n=6, 7 clusters have the HF bound on a threefold surface site, consistent with the recent spectroscopic data for Ar(n)HF clusters in helium nanodroplets. A new type of low-energy local minima were determined for n=9-13 clusters. 相似文献
892.
Wang Li Duan Liying Wang Enbo Xiao Dongrong Li Yangguang Lan Yang Xu Lin Hu Changwen 《Transition Metal Chemistry》2004,29(2):212-215
The novel complex, Co(H2O)5[Co(2,6-pydc)2] (1) has been prepared in aqueous solution and characterized by single-crystal X-ray diffraction, elemental analyses and i.r. spectra. X-ray structural analysis revealed that three novel compounds each possess both – stacking and hydrogen-bonding interaction three-dimensional (3-D) networks. 相似文献
893.
Using the mixture of cetyltrimethylammonium bromide (CTAB) and p‐Octyl polyethylene glycol phenyl ether (OP‐10) as templates, siliceous MCM‐48 materials can be synthesized with low molar ratio of CTAB to silica (0.139:1) and low concentration of mixed surfactants (ca.5%) and within a wide range of OP‐10/CTAB ratio (0.08?0.25). The materials were characterized by X‐ray powder diffraction, N2 adsorption/desorption isotherm, TEM, TG‐DSC and 29Si MAS NMR. Measurements indicated that the use of mixed surfactants allowed better condensation and higher ordering of the cubic mesostructure; at the same time, some properties of these materials were sensitive to the OP‐10/CTAB ratio. It was also found that the reduced pH of the gel which had been crystallized for a certain time gave a highly reproducible synthesis with a high silica yield (about 95%). Furthermore, the reaction mechanism of the synthesis is discussed in detail. 相似文献
894.
895.
896.
897.
One new saponin, named capilliposide D (1), and a known saponin, candidoside (2), were isolated from the whole plants of Lysimachia capillipes. Their structures were determined by 1D and 2D NMR, MS techniques, and chemical methods.
Published in Khimiya Prirodnykh Soedinenii, No. 3, pp. 268–270, May–June, 2006. 相似文献
898.
It is proposed that in molecular mechanics calculation points belonging to various stable or meta-sta-ble conformtrs are mixed up and form fractal structures in conformation space.The calculation results show the following two phenomena:(i)Two levels of structure with fractal feature were observed.Around the conformer without mirror symmetry points belonging to the conformer and its enantiomer are mixed up and form the first level of fractal structure; on the boundary of the attractive basin o{ each atlractor,points belonging to different attractors form the second level of fractal structure.(ii) The variation of molecular mechanics parameters will influence the structure and area of each attractive basin significantly The above phenomena may become the basis of a new method for solving the troublesome multi-minimum-point problem in molecular mechanics calculation. 相似文献
899.
动力学体系二维数据的秩分析及其应用 总被引:2,自引:0,他引:2
详细论证了动力学体系中存在的多种共线性情况,以及在此情况下二维数据阵的秩与独立反应数及组分数的关系.分析了通过增秩这一方式来判断体系组分数的条件.讨论了反应间存在物质交换对数据阵秩的影响.建立起一套通过秩分析判断未知动力学体系中存在的反应组分数、独立反应数以及可能反应机理的方法.将秩分析技术应用到聚苯胺与质子酸反应,初步分析了该体系存在的多种吸光性结构及结构变化.确定了[H+]=0.01~0.1 mol•L-1范围内,聚苯胺与质子酸反应存在一个三结构两步互变过程. 相似文献
900.
表面活性剂对铽—钛铁试剂体系纸上荧光的增敏作用及其应用 总被引:4,自引:0,他引:4
本文研究了9种表面活性剂对钛铁试剂体系纸上荧光法中Tb~(3+)特征荧光的增敏作用,并探讨了钛铁试剂-溴化十六烷基三甲胺体系纸上荧光法测定Tb~(3+)的最佳条件,Tb~(3+)的检测限为0.7ng。应用本方法成功地测定了中稀土分离富集物中Tb_4O_7的含量。 相似文献