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Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF (Density Functional Theory) method at the B3LYP/6-31G* level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantum- chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds. 相似文献
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镍系胶体催化丁二烯聚合反应的研究Ⅰ: 催化剂的相态 总被引:2,自引:0,他引:2
研究了Ni(naph)~2-Al(i-Bu)~3-(BF~3·OEt~2+n-C~8H~1~7OH)催化体系的相态。通过Tyndall效应、电镜观察和超过滤实验,证明镍催化体系在溶有丁二烯的加氢汽油中以小颗粒分散,粒径在1~100nm之间,为胶体催化剂,属高度分散的多相催化体系。催化剂的活性中心位于胶粒表面,催化剂颗粒是无定形的。催化剂各组分配比影响胶粒形态,其中以较佳配比所得到的催化剂颗粒较小、分布均匀,催化丁二烯聚合反应活性高。 相似文献
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在加氢汽油介质中Ni(naph)~2-Al(i-Bu)~3-(BF~3·OEt~2+n-C~8H~1~7OH)体系为胶体催化剂的基础上,本文从电导率、UV-Vis光谱对催化剂各组分之间的相互作用作进一步的分析。得出催化剂组分以离子对的形式参与反应;Ni^0在Ni(naph)~2-Al(i-Bu)~3陈化液中以团簇粒子形式存在,因吸附Ni^+naph^-而稳定,因加入BF~3·OEt~2而失去稳定性、聚结为胶粒,活性中心位于胶粒表面的观点。 相似文献
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The solvation of the system of C60-toluene is studied by determining UV-Vis absorption spectrum, it is found that the maximum absorption wavelength of C60 exhibits red-shift in toluene medium. Viscosity measurement gives the thickness of the solvation layer as 0.85 nm. At temperature 30℃, the value of the diffusion coefficient is 3.12× 10-10m2•s-1 which is an order of magnitude less than that of small molecules. The results above indicate that C60 is solvated in toluene medium. 相似文献
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聚乙烯/碳黑导电复合材料的导电性能 总被引:3,自引:0,他引:3
提出并验证了聚乙烯/碳黑(PE/CB)导电复合材料的网络导电性能和产生正温度系数(PTC)特性的原因,分析了加工过程、温度和辐射交联等后处理过程对其导电性能的影响. 相似文献
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在Monte-Carlo算法中引入流率项,通过对具有流率分叉结构的CSTR-BZ反应体系SNB(Showalter-Noyes-Bar-Eli)模型的随机分析,讨论了最低反应浓度的意义及流率项连续性的影响.与实验结果及确定性数值积分结果比较表明,对于流动的实际反应体系,基于“质量作用定律”的宏观确定性方法仍具有适用性. 相似文献
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