C60Pt(CO)(Pph3)配合物的合成及氧化还原性能研究

采用配体取代法,即在惰性气氛下以C60取代Pt(CO)2(Pph3)2中的CO及Pph3,合成了C60Pt(CO)(Pph3)富勒烯金属配合物,利用元素分析、红外光谱、紫外可见光谱、光电子能谱等手段对产物进行鉴定和表征,结果表明,C60以σ-π配位方式与Pt形成了稳定的η2型C60配合物.由于该分子存在超共轭作用,分子内电子流动性大,因而该配合物可能具有良好的光电转化性能及催化性能.氧化还原性能研究表明,C60在与金属有机基团Pt(CO)(Pph3)形成配合物后,其还原电位向负方向发生了移动.     

ZrO_2表面 B_2O_3的分散及其作用状态

用 XPS、 FT IR和 FT Raman等技术研究了 ZrO2表面 B2O3的分散及其作用状态,测定了 B2O3在 ZrO2表面的分散阈值 .结果表明： B2O3在 ZrO2表面可以三配位 BO3和四配位 BO4结构单元存在;载体 ZrO2的预焙烧温度和硼含量对 B2O3的分散及作用状态有较大影响,并改变 BO3与 BO4结构单元之间的比例 .实验测得 B2O3在 ZrO2载体上的单层分散阈值为 0.05 gB2O3/gZrO2(或 B2O3的质量分数 w=4.76％),处在此单层中的硼原子以 BO4为结构单元直接与 ZrO2表面相作用 .只有当 B2O3的负载量超过此(单层)分散阈值时, BO3结构单元才会形成 .     

岩溶塌陷的类型、成因机制及防治途径──兼论武汉市岩溶塌陷勘查工作要点

按岩溶塌陷的类型, 对其成因机制作了分析。在此基础上, 提出了武汉市岩溶塌陷勘查与防治工作要点。     

Preparation of some new coumarin dyes

Series of coumarins containing heterocyclic substituent in 3-position were prepared. Sulfonyl chloride, a reactive group, was drawn into the heterocycle, and further condensed with amines to give series of new compounds that contain N-alkyl sulfamide. The spectral properties and dyeing character of these new dyes are discussed. A bathochromic shift (10 nm), enhanced fastness in light and sublimation (1-2 grade) and larger molar extinction coefficient (increase 104 L ·mol-1 ·cm-1) are apparent with these new compounds. In the meantime, larger solubility appears with these new compounds.     

层板发汗冷却推力室壁温的数值模拟

运用有限差分方法对一台设计工况下的层板发汗冷却推力室的壁温特性进行了数值模拟。计算结果表明：壁温相同情况下,发汗冷却推力室承受的燃气温度可比膜冷却方式提高约１０００℃;燃气温度相同时,发汗冷却推力室的壁温较非发汗冷却降低约５０％;层板室壁温度梯度集中在燃气侧;ｍ１／２越大,层板室壁内部换热效率越高,层板内壁温度越低,内、外壁温差越大。     

一种快速测定一元弱酸p Ka的方法

使用有抑制电导离子色谱法对pKa＜7的几种一元弱酸的离解常数进行了快速测定研究,结果表明pKa的测量相对标准误差＜8.5%,本文还讨论了误差产生的主要原因.     

C60Pd（Ph2POCH2CH2OPPh2）的合成与光电转化性能

C60Pd（Ph2POCH2CH2OPPh2）的合成与光电转化性能;富勒烯;钯配合物;光电性能     

Orbital responses to methyl sites in CnH2n＋2 （n= 1-6）

Orbital responses to methyl sites in C_nH_2n+2 （n=1-6） are studied by B3LYP/TZVP based on the most stable geometries using the B3LYP/aug-cc-pVTZ method.Vertical ionization energies are produced using the SAOP/et-pVQZ model for the complete valence space.The highest occupied molecular orbital （HOMO） investigations indicate the pelectron profiles in methane,ethane,propane,and n-butane.By increasing the number of carbon-carbon bonds in lower momentum regions,the s,p-hybridized orbitals are built and display strong exchange and correlation interactions in lower momentum space （P<0.50 a.u.）.Meanwhile,the relative intensities of the isomers in lower momentum space show the strong bonding number dependence of the carbon-carbon bonds,meaning that more electrons have contributed to orbital construction.The study of representative valence orbital momentum distribution further confirms that the structural changes lead to evident electronic rearrangement over the whole valence space.An analysis based on the isomers reveals that the valence orbitals are isomer-dependent and the valence ionization energy experiences an apparent shift in the inner valence space.However,such shifts are greatly reduced in the outer valence space.Meanwhile,the opposite energy shift trend is found in the intermediate valence space.     

Ba2SbGaS5: Solid-state Synthesis, Crystal and Electronic Structures, and Property Characterization

Single crystal of Ba2SbGaS5 has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177(4), b = 8.880(3), c = 8.982(3), V = 971.4(6)3 , Z = 4, Dc = 4.284 g/cm3 , = 14.487 mm-1 , F(000) = 1096, the final R = 0.0171 and wR = 0.0384 for all data. The structure comprises an infinite one-dimensional 1∞SbGaS54- anionic chain constructed from the GaS4 tetrahedra and the SbS5 polyhedra via sharing edge alternately. The paralleled 1∞SbGaS54- anionic chains engage with each other and form the two-dimensional Sb-Ga-S layer perpendicular to a-axis with the isolated Ba2+ cations arranged between layers. The IR spectrum and the UV-Vis spectrum have been investigated. Also, the first-principles band structure and density of states calculations indicate that the compound belongs to indirect semiconductor with the band gap of 2.1 eV, which is supported by the UV-Vis diffuse reflectance results.