MIL⁃53(Al)催化甲基氯硅烷的歧化机理

利用B3LYP/6?311++G(3df,2pd)方法计算了MIL?53(Al)的3个位点催化甲基氯硅烷以制备二甲基二氯硅烷的活性差异,并对反应通道、能量、过渡态虚振模式、内禀反应坐标(IRC)、关键原子间距的变化等进行了分析和讨论,得出了一致的结论:1~3号活性位催化的主反应速控步的活化能分别为157.15、155.31和123.44 kJ·mol-1;副反应速控步的活化能分别为206.48、214.87和166.07 kJ·mol-1。MIL?53(Al)能顺利催化歧化反应的原因在于其催化中心Al—O—H上的Br?nsted酸H,活性的差异来源于其配位环境的不同。     

基于理想方案的BP神经网络土地利用规划方案评价

将神经网络方法引入土地利用规划方案的评价中,并针对没有已知的学习样本可供学习的情况,提出了一种基于"理想方案"的学习和评价方法,并以北京市平谷区王辛庄镇的土地利用规划方案评价为例,进行了实证研究.结果表明:基于理想方案的BP神经网络评价方法实现了定性分析与定量分析的有机结合,较好地保证了评价结果的客观性,是一种有效评价方法.     

氢化物的气相富集及其在超痕量分析中的应用

本文从富集原理及其在光谱超痕量分析的应用方面分别对这几种氢化物发生后的气相富集技术进行了较详细地综述.这些气相富集方法包括液氮冷却捕集技术、气球收集技术、石墨炉原位捕集技术、吸收液吸收技术及固体吸附技术等.并对这些氢化物气相富集技术的潜力,及与各种光谱分析法联用的发展前景也进行了讨论.     

Control of the Rendition Wavelength Shifts of Color Lippmann Holograms Recordedin Single-layer panchromatic Silver-halide Emulsion

1 Introductionther hologratns can be used for artWork fabrication, product advertisement,museum item presentation, etc., and have wide applicationS in the world of businessand everyday life. To be able to record high-quality color reflection holograrns, it isnecessary to use extremely low scattering recording materials, for example, the use ofultra-high resolution silver-halide emulsions. Russian PFG-03C panchromatic silverhallde Plate is such a recording material, which has some excellent c…     

Hyperpolarizabilities of Chelidamic Acid Complexes M_m(C_7H_3O_5N)_n (M=Cu, Ag): Theoretical Analysis

The frequency‐dependent hyperpolarizabilities of chelidamic acid complexes M_m(C₇H₃O₅N)_n (M?Cu, Ag) were investigated under the time dependent density functional theory (TDDFT) combined with the sum‐over‐states method (SOS). The relationship between molecular orbitals and nonlinear optical (NLO) properties has been explored. The results show that the charge transitions of π‐π* and 3d_M‐π* are very important to the second‐order polarizabilities, and the largest component of dynamic β is 3.84×10^?25 cm⁵·esu^?1 at 0.74 eV for Ag₂Cu₂(C₇H₃O₅N)₄. The charge transition between π‐π* is also highly crucial to the third‐order polarizabilities, and the largest component of dynamic γ is ?4.46×10^?29 esu at 0.50 eV for Ag₂Cu₂(C₇H₃O₅N)₄. The central Cu ion, as electron bridge, extends the range of delocalization and leads to an interesting phenomenon of spiroconjugation.     

Site-specifically Hydrolytic Cleavage of Oxidized Insulin B Chain With Cu(II) Ion

Selectively chemical cleavage of peptides and proteins is one of the most important reactions in both chemical and biochemical processes. Over the past decade, the interaction of palladium(II) complexes with methionine, cysteine and histidine-containing peptides and proteins and the hydrolytic cleavage of the corresponding amide bond by Pd(II) complexes have been extensively studied1-13. However, reports concerning the directly selective hydrolysis of peptides and proteins with other simple …     

复Fuzzy数列的度量收敛与水平收敛

研究复Ｆｕｚｚｙ数列科技的收敛性，讨论复Ｆｕｚｚｙ数列度量收敛与水平收敛的等价性问题。为复Ｆｕｚｚｙ分析的进一上研究打下良好的基础。     

微柱高效液相色谱与火焰光度检测器联用的初步研究

本文研究了常规高效液相色谱(HPLC)及微柱高效液相色谱(Micro-Column HPLC)与气相色谱火焰光度检测器(FPD)的联用技术及其应用.丁基锡等化合物经HPLC分离后,流出液通过FPD进行特效检测.接口采用将毛细管直接引入燃烧头的方式.文中对各有关参数进行了选择、优化和讨论, 对FPD作为HPLC的在线检测器的可能性作了初步探讨.     

Krichever-Novikov弦的BRST量子化及拟自由弦场论

在Krichever-Novikov(简称KN)弦的BRST量子化的基础上,采用Siegel的方法构造了任意给定亏格的KN弦的拟自由场论,并提出了一种非微扰拟自由弦场论的尝试。 关键词：