Li(NTO)(H2O)2的热分解行为及其结构与性质的关系研究

摘要在水中合成了3-硝基-1,2,4．三唑-5-酮(NTO)的锂盐Li(NTO)(H2O)2,利用DSC,TG／DTG和IR方法研究了其金属配合物的热分解机理,并用Kissinger法、Ozawa法、积分法和微分法对标题配合物进行了非等温动力学研究,得到了热分解反应的动力学参数,确定了热分解第一阶段的动力学方程及配合物的热爆炸临界温度(Tb)为289．33℃．采取RHF／6-31G,DFT-RB3LYP／6-31G方法对标题化合物进行了几何全优化,并对其成键情况、电荷分布和化合物的稳定性进行了分析．     

厚度与应变效应对La0.67Ca0.33MnO3薄膜电输运与居里温度的影响

在厚度为25—400nm范围内，系统地研究了 (001)SrTiO_3(STO), (001)LaAlO_3(LAO)衬底上La_0.67Ca_0.33Mn_O.3 (LCMO)薄膜的电输运与居里温度T_C随薄膜厚度及衬底的变化. 结果表明，随薄膜变薄，电阻率ρ增加，T_C降低. 对于同一薄膜厚度，LCMO/STO薄膜的ρ大于LCMO/LAO基上的薄膜的ρ. T_C衬底的依赖关系则与ρ相反. 分析表明，LCMO薄膜的低温区电阻温度(ρ-T) 符合关系式ρ=ρ_0+Bω_s/sin h^2(ω_s/2/k_BT)+CT^n， 其中ρ_0为剩余电阻；等号右端第二项反映软光学模声子对电子散射的贡献；第三项包括其余可能散射机 理在电输运过程中所起的作用；B，ωs（软光学模声子的平均频率）与C都为拟合系数. 高温区的电输运则由小极化子跃迁模型ρ=DT×exp（E_a/k_BT）描述（E_a为极化子激 发能）. 根据ρ_0，ωs，E_a以及T_Ｃ变化，初步讨论了薄膜中的厚度与应变效应. 进一步 研究发现ωs，E_a的变化与T_C相关，从而说明极化子效应为影响T_C变化的主要因素. 关键词： 锰氧化物薄膜 电输运 居里温度 极化子     

离子液体功能化二氧化硅催化Knoevenagel反应

在100 ℃, 无外加溶剂条件下, 离子液体功能化二氧化硅催化一系列芳醛和活泼亚甲基化合物进行Knoevenagel 缩合反应, 以高产率生成相应产物. 当反应底物为水杨醛与氰基乙酸乙酯的时候, 产物为3-乙氧基羰基香豆素, 这是水杨醛和氰基乙酸乙酯缩合关环, 再发生氰基醇解的产物. 采用离子液体功能化二氧化硅作为反应催化剂, 反应后催化剂可回收再利用.     

1，3-偶极环加成合成新型4，5-二氢-2′，5′-二氧杂吡咯啉并[4，5-c]异嗯唑衍生物

N-取代苯基马来酰亚胺与a-氯代-1，2，3-三唑-4-甲醛肟和a-氯代-喹喔啉-2-甲醛肟在三乙胺作用下通过1，3-偶极环加成合成了一系列4，5-二氢-2′，5′-二氧杂吡咯啉并[4，5-c]异噁唑衍生物．化合物结构经元素分析，IR，^1H NMR及MS得到确证．     

Entropy of Sonic Black Hole in the Brick Wall Approach

We calculate the free energy and the entropy of a massive scalar field in a sonic black hole by using the brick wall method. The leading order entropy turns out to be precisely in agreement with the entropy-area law.     

N-(嘧啶-2-基)-N'-乙氧酰基硫脲的合成、晶体结构及量子化学

以2-氨基嘧啶、硫氰酸钾和氯甲酸乙酯为原料,在乙酸乙酯中合成了N-(嘧啶-2-基)-N'-乙氧酰基硫脲,用元素分析和红外光谱对化合物结构进行了表征。采用缓慢蒸发溶剂法在室温下于二甲基甲酰胺溶剂中培养出化合物单晶。晶体结构分析表明,化合物属于单斜系,P21/n空间群,晶胞参数为a=0.49095(19)nm,b=1.5143(6)nm,c=1.4071(6)nm,β=94.047(8)°,V=1.0435(7)nm3,Z=4,Dc=1.453g/cm3,μ=0.297mm-1,F(000)=480,R1=0.0526,wR2=0.1556。化合物分子中只存在2个分子内氢键,氢键及静电引力的共同作用使得化合物呈现复杂的空间结构。运用Gaussian 03程序,在6-311G的基组水平上,用HF、MP2以及B3LYP3种方法对标题化合物进行了几何全优化,并对其成键情况、自然键轨道(NBO)、分子总能量及前沿轨道能量进行了分析,结果表明,化合物中的硫脲基团及嘧啶环是主要的活性中心。     

新型高能有机钾盐K(DNDZ)的晶体结构和热行为研究

合成了一种新型高能有机钾盐2-(二硝基亚甲基)-1,3-二氮杂环戊烷钾盐[K(DNDZ)],并培养出单晶。该晶体属单斜晶系,空间群P2₁/n,晶胞参数为：a=0.506 31(19) nm,b=1.336 2(5) nm,c=1.164 9(4) nm,β=99.860(6)°,V=0.776 5(5) nm³,Z=4,μ=0.674 mm^-1,F(000)=432,D_c=1.815 g·cm^-3。用非等温DSC法研究了K(DNDZ)的热行为,第一放热分解反应的放热焓、表观活化能和指前因子分别为444.75 kJ·mol^-1,152.2 kJ·mol^-1和10^13.92 s^-1。其热爆炸的临界温度为208.63 ℃。     

Vector and Spinor Decomposition of SU（2） Gauge Potential, Their Equivalence, and Knot Structure in SU（2） Chern-Simons Theory

In this paper, spinor and vector decompositions of SU（2） gauge potential are presented and their equivalence is constructed using a simply proposal. We also obtain the action of Faddeev nonlinear 0（3） sigma model from the SU（2） mass/ve gauge field theory, which is proposed according to the gauge invariant principle. At last, the knot structure in SU（2） Chern-Simons filed theory is discussed in terms of the Φ-mapping topological current theory, The topological charge of the knot is characterized by the Hopf indices and the Brouwer degrees of Φ-mapping.     

Synthesis and Crystal Structure of a Luminescent Compound 5-（1H-benzoimidazol-2-yl）- 3H-[ 1,2,3 ] triazole-4-carboxylic Acid

The title compound, 5-(1H-benzoimidazol-2-yl)-3H-[1,2,3]triazole-4-carboxylic acid (C10H7N5O2·C3H7NO, Mr=302.30), has been synthesized and characterized by FT-IR and ESI-MS, 1 H-NMR spectroscopy and X-ray single-crystal diffraction. Crystal structure of the title compound was grown from DMF by slow diffusion at room temperature. Crystal data: orthorhombic structure, space group Pna21 with a=6.9635(3), b=19.4398(7), c=30.6165(12), V=4144.5(3)3, Z=12, Dc=1.454 g/cm 3, μ(MoKα)=0.108 mm-1, and F(000)=1896. The structure was refined to R=0.0450 and wR=0.0975 for 3578 observed reflections with I>2σ(I). The intermolecular hydrogen bonds and π-π stacking further stabilize the structure.     

Transport properties and anomalous fatigue effect of Ag/Bi_(0.9)La_(0.1)FeO_3/La_(0.7)Sr_(0.3)MnO_3 heterostructures

The transport properties and fatigue effect of Ag/Bi0.9La0.1FeO3/La0.7Sr0.3MnO3 heterostructures are described. By examining the I–V curves, an anomalous fatigue effect was found and its influences on resistive states were studied. I–V curves combined with C– f spectra were used to directly analyze the transport properties and fatigue effect. Compared to the first I–V cycle state, this structure shows more than one order increase of resistance after 100 cycles of "I–V curve training". The redistribution of oxygen vacancies in the depletion layer of Ag/Bi0.9La0.1FeO3 is believed to be responsible for the different resistance mechanisms and tenfold magnitude drop in resistance. The resistive switching is understood to be caused by electric field–induced carrier trapping and detrapping, which changes the depletion layer thickness at the Ag/Bi0.9La0.1FeO3 interface.