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Wade规则在稠合型硼烷等中的应用 总被引:6,自引:0,他引:6
本文把Wade规则推广应用于稠合型硼烷和稠合型金属碳硼烷中,导出计算它们价电子数(NVE)的公式。对于稠合型硼烷,本文公式与唐敖庆等的拓扑结构规则的计算结果相同。但本文公式的适用范围比上述两个规则广。 相似文献
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本文通过对硼烷的分子轨道的定域化分析, 建立了由硼烷或杂硼烷的骨架多面体的几何性质, 确定其价成键轨道对称性的拓扑方法。从以多面体骨架的三角面和缺顶点周围的边为基约化出的不同约表示中, 按建议的能量与节面数的对应规则,选定出分子的价成键轨道所属的不可约表示。 相似文献
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确定硼烷的杂硼烷价成键轨道对称性的拓扑方法 总被引:1,自引:0,他引:1
本文通过对硼烷的分子轨道的定域化分析, 建立了由硼烷或杂硼烷的骨架多面体的几何性质, 确定其价成键轨道对称性的拓扑方法。从以多面体骨架的三角面和缺顶点周围的边为基约化出的不同约表示中, 按建议的能量与节面数的对应规则,选定出分子的价成键轨道所属的不可约表示。 相似文献
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碳硼烷结构规则的量子化学计算 总被引:1,自引:0,他引:1
本文对一系列封闭型CnB5-n(n=0~5)和CnB6-n(n=0~6)碳硼烷骨架及巢型C4B5-n(n=0~5)碳硼烷骨架进行了EHMO量子化学计算,根据计算结果讨论了碳硼烷的结构规则. 相似文献
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The static polarizabilities and polarizability anisotropies of Cun,Agn and Aun (n≤9)clusters have been calculated by the B3LYP density functional method,which is a three parameter mixture of density functional and"exact" Hartree Fock exchange. The calculated results are compared with experimental polarizabilities of sodium clusters. It is shown that the size dependency of the static polarizabilities per atom of Cun,and Agn clusters possesses the same trend as that observed in sodium clusters exception of the Aunclusters while the polarizability of Au atom is much smaller than these of Cu and Ag.The(α-)of Au atom is the smallest and the(α-)per atom of Au approach to the values of Cu from the dimmer to the hexamer. It indicates that in Au clusters the electrons are more strongly attracted by the nuclei because of the more electrons. However,the absolute polarizabilities of the noble mental clusters are considerably smaller than those of the sodium clusters and the electronic structures of the noblemental are much more compact. 相似文献
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HUANG Ji-Quan HONG Mao-Chun 《结构化学》2007,26(9):1097-1101
A series of Ag-PbTiO3 composites were synthesized, and the effects of silver on the morphological development of hydrothermal synthesized PbTiO3 particles and dielectric properties of PbTiO3 ceramic were investigated. Results show that the introduction of Ag benefits the crystal growth of PbTiO3. The diffusion of Ag+ into the perovskite accelerates the crystal growth of PbTiO3 and leads to large fine PbTiO3 crystal. Furthermore, the dielectric constant of PbTiO3-based ceramic was enhanced greatly by the percolation effect of inner Ag clusters. 相似文献
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Experimental data are presented for the solubility in water of benzoic and toluic acids from 5° to 65°C. From the solubility the molality of the monomeric form of the acid is calculated using literature data for both ionization and dimerization of the acid. These data for the monomer combined with data from the literature for vaporization of the solid and ionization in both the gas phase and the aqueous phase yield entropy and enthalpy changes for the solvation of molecular and anionic forms of the acid. A similar procedure is also applied to literature data for the solubility of benzene in water. It is shown that the hydration entropies of the monomeric forms are a linear function of their partial molar volumes. It is concluded that hydration of the undissociated o-toluic acid may be crucial to the increased acidity of that acid compared to benzoic acid. 相似文献
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研究了超临界二氧化碳中聚氨酯,乙烯醋酸乙烯共聚物和低密度聚乙烯等3种聚合物对几种小分子的吸附作用,观测了吸附小分子后的聚合物的形态变化以及无水乙醇和乙酸乙酯在这3种聚合物中的解吸,实验表明低密度聚乙烯吸附能力较差,不适作吸附的基体材料,而聚氨酯,乙烯醋酸乙烯共聚物吸附小分子能力较强。小分子在聚合物中按时间的自然指数形式递减规律解吸,解吸扩散系数数量级达10-7cm2/s。 相似文献
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Arfat Anis A.K. Banthia S. Monda A.K. Thakur 《高分子科学》2006,(5):449-456
Hybrid proton conducting membranes of poly(vinyl alcohol) (PVA) and phosphomolybdic acid (PMA) were prepared by solution casting method. The effect of PMA doping and PVA crosslinking density on the membrane properties and proton conductivity were investigated. The crosslinking reaction between the hydroxyl group of PVA and the aldehyde group of glutaraldehyde (GA) was characterized by IR spectroscopy. Proton conductivity of the membranes increases with an increase in concentration of the doped PMA and also with an increase in crosslinking density of the membranes. Proton conductivity results indicate that a significant amount of PMA was maintained in the membranes even after several hours of immersion in water. A maximum conductivity of 0.0101 S cm^-1 was obtained for the membrane with 33.3 wt% PMA and crosslinking density of 5.825 mol%. X-ray diffraction studies were carried out to investigate the influence of PMA doping and crosslinking density on the nature of the membranes. These properties make them very good candidates for polymer electrolyte membranes for direct methanol fuel cell application. 相似文献
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Quinn A. Besford Maoyuan Liu James K. Beattie Angus Gray‐Weale 《Journal of Polymer Science.Polymer Physics》2016,54(10):948-955
The solution behavior of solvophobic polymers is crucial to the development of polymer coatings and polymeric drug delivery vehicles. In this article, the role of dipolar interactions is investigated in the solvophobic coalescence of polystyrene in binary correlated polar solvent mixtures. A simple model for coalescence thermodynamics is derived from correlations between thermally rotating dipole moments in the solvent. The stabilizing correlations lost to the solvent due to a solute's presence give rise to a driving force for the coalescence of solutes. This stabilization is offset by the entropy of mixing that favors the dispersion of solutes. Predictions are compared to the measured point of coalescence of polystyrene in acetone when different alcohols are titrated. The model is shown to capture this point of coalescence and conformation for a variety of systems. Our results suggest the significant property determining the solubility of nonpolar polymers in a polar liquid is a free energy resulting from attractive dispersion interactions between thermally rotating solvent dipole moments. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 948–955 相似文献
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The time dependent changes of the lamellar gel structure in a nonionic O/W cream were studied. It appeared that the changes were connected with alterations in the hydrophilic layers of this lamellar gel structure. The structure of the hydrocarbon layers did not change. The alterations were induced by an increasing hydration of the surfactant molecules on cooling from the preparation temperature to room temperature. Ageing of the cream involves a decrease of the thickness of the hydrophilic layers and a change of the distribution of the surfactant molecules, resulting in, among other things, a decrease of the release rate of a hydrophilic drug. Ageing of the cream can be prevented by using the appropriate amount of starting materials or by the use of polymerizable surfactants. In the former case a cream, from which a drug is slowly released, is obtained. On the other hand, creams containing polymerized surfactants can release drugs at a relatively high rate. 相似文献
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Paul Caubre 《中国化学会会志》1998,45(4):451-463
Aggregative Activation principles are given. The first application described deals with the preparation of reducing agents used to perform couplings and carbonylations of aryl and hetaryl halides. The second application deals with the preparation of two kind of super bases: sodium amide and butyllithium containing complex bases. The arynic synthesis of indoles is given as an illustration of the use of the first kind of base while the metalation of pyridine derivatives exemplifies the use of the second. In this latter case, a new metalation radical mechanism is proposed. 相似文献
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由合成气制备C_2含氧化合物用铑基催化剂中各组分间的相互作用 总被引:2,自引:0,他引:2
采用TPR,EPR,IR,XPS等手段对由合成气制备C2含氧化合物的Rh基催化剂中各活性组分间的相互作用进行了研究.TPR实验表明,Mn的存在除了促进金属铑在担体表面的分散,增加还原过程的耗氢量外,还使Rh物种的还原温度显著升高;少量Li的加入导致氢向载体SiO2的溢流,使体系的还原特性发生了明显的变化.原位EPR和XPS研究显示,添加剂与Rh相互作用,在催化剂表面形成了稳定的复合氧化物.助剂Mn主要起着吸引电子的作用,使还原后的催化剂表面上Rh+物种的含量增加;相反,作为给电子助剂,Li的加入稳定了表面Rh0物种.吸附CO的IR实验得到了与EPR和XPS实验相一致的结论 相似文献
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Enzymes have been utilized in China for thousands of years for the production of various foods and alcoholic beverages. Today
China manufactures and uses enzymes for not only the traditional areas of application, but is expanding the use of enzymes
for a variety of nonfood areas. This report describes the present state of the art of enzyme manufacture and application in
China today. 相似文献