吡唑林荧光化合物的合成与红外光谱研究

由苯并噻唑基及苯并咪唑基取代的吡唑林类化合物是一类新型荧光化合物。此类荧光化合物可用于多种领域,但一直发展较缓慢。依据Schellhammer经验中化学结构与荧光性关系,在吡唑林的1-位引入了苯并噻唑基或苯并咪唑基,3-位引入苯基衍生物,使其具有荧光性,5-位引入苯基作为助色团,可使荧光谱红移,增加荧光性。作者设计出新型荧光化合物的结构式,新合成了两种苯并咪唑及苯并噻唑吡唑林荧光化合物,用元素分析确定其结构。两种化合物具有较好的荧光性,荧光发射波长处在蓝绿光的范围内。经红外光谱分析,找出由苯并噻唑基或苯并咪唑基取代的吡唑林类化合物具有的典型特征吸收峰,可由此作为基准,推断化合物的结构。两种化合物的合成与光谱分析研究可为吡唑林类荧光化合物的研究开拓新途径。     

1-苯并噻唑基-吡唑啉类荧光化合物的合成及其荧光光谱

合成了几种苯并噻唑基 -吡唑啉类化合物 ,经红外吸收光谱和荧光发射光谱测定 ,此类化合物具有一定的荧光性 ,其荧光强度的大小与衍生物中不同的取代基有关。     

Study of the infrared reflection spectra of lithium-aluminium-silicate glasses and glassceramic compounds

The infrared reflection spectra of lithium-aluminium-silicate systems and of similar glasses with admixtures of titanium dioxide were studied, as well as glassceramic compounds which can be obtained from those compounds by various heat treatments. The bands of the infrared spectra are related to vibrations of various bonds and, in the case of the glassceramic compounds, to certain crystal compounds. The range in which Si-O^– bonds exist in the glasses and glassceramic compounds is established. One band in the glassceramic compounds stems from the glass-like phase whose composition resembles that of quartz glass.     

Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept

Success in small molecule screening relies heavily on the preselection of compounds. Here, we present a strategy for the enrichment of chemical libraries with potentially bioactive compounds integrating the collected knowledge of medicinal chemistry. Employing a genetic algorithm, substructures typically occurring in bioactive compounds were identified using the World Drug Index. Availability of compounds containing the selected substructures was analysed in vendor libraries, and the substructure-specific sublibraries were assembled. Compounds containing reactive, undesired functional groups were omitted. Using a diversity filter for both physico-chemical properties and the substructure composition, the compounds of all the sublibraries were ranked. Accordingly, a screening collection of 16,671 compounds was selected. Diversity and chemical space coverage of the collection indicate that it is highly diverse and well-placed in the chemical space spanned by bioactive compounds. Furthermore, secondary assay-validated hits presented in this study show the practical relevance of our library design strategy.     

2-芳基苯并噻唑荧光性能的研究

本文合成了四种2-芳基苯并噻唑类化合物,研究了它们多品粉末的发光,对其发光机理进行了探讨,分析了取代基和共轭程度对激发光谱、发射光谱及Stokes位移的影响。     

吡唑啉类新型荧光化合物的合成及其红外光谱和荧光性能

哟唑啉荧光化合物可用于许多技术领域，据著名的Ｓｃｈｅｌｌｈａｍｍｅｒ经验，在吡唑啉基的１－和３－位上必须引入苯基才能产生荧光，而５－位影响不大，但５－位引入苯基等助色基团可使荧光谱红移。增加其荧光性，我们设计合成了五种目前在国内外均未见报道的苯并噻唑基吡唑啉类荧光化合物，经红外光谱和元素分析确定了其结构。找出了此类化合物的典型特征吸收峰，并 方法推断合成的产物是否已合环形成苯并噻唑基吡唑啉类化合物     

Electronic properties and topological phases of ThXY(X= Pb,Au, Pt and Y= Sb,Bi, Sn) compounds

The electronic properties and topological phases of Th XY(X = Pb, Au, Pt, Pd and Y = Sb, Bi, Sn) compounds in the presence of spin–orbit coupling, using density functional theory are investigated. The Th Pt Sn compound is stable in the ferromagnetic phase and the other Th XY compounds are stable in nonmagnetic phases. Band structures of these compounds in topological phases(insulator or metal) and normal phases within generalized gradient approximation(GGA) and Engel–Vosko generalized gradient approximation(GGA EV) are compared. The Th Pt Sn, Th Pt Bi, Th Pt Sb, Th Pd Bi, and Th Au Bi compounds have topological phases and the other Th XY compounds have normal phases. Band inversion strengths and topological phases of these compounds at different pressure are studied. It is seen that the band inversion strengths of these compounds are sensitive to pressure and for each compound a second-order polynomial fitted on the band inversion strengths–pressure curves.     

Susceptibilite magnetique des composes ternaires TCu2Ge2(T = Gd,Tb,Dy,Ho,Er,Tm)

Susceptibility measurements are performed on the tetragonal TCu₂Ge₂ ternary compounds in the temperature range 4.2–200 K under a constant magnetic field of 5 KOe. The compounds with T = Gd,Tb,Dy and Ho are antiferromagnetic with Néel temperatures 12,15,8 and 6.4 K respectively. The compounds with T=Er and Tm do not show any ordering temperature down to 4.2 K. The temperature dependence of the reciprocal susceptibility of all compounds follows a Curie-Weiss law. The paramagnetic Curie temperatures for all compounds are negative.     

Seebeck coefficients of half-metallic ferromagnets

In this article the Co₂ based Heusler compounds are discussed as potential materials for spin voltage generation. The compounds were synthesized by arc melting and consequent annealing. Band structure calculations were performed which revealed the compounds to be half-metallic ferromagnets. Magnetometry was performed on the samples and the Curie temperatures and the magnetic moments were determined. The Seebeck coefficients were measured from low to ambient temperatures for all compounds. For selected compounds high temperature measurements up to 900 K were performed.     

基于结构的O-GlcNAc转移酶抑制剂的虚拟筛选

利用O-GlcNAc 转移酶同UDP-GlcNAc复合物的晶体结构,针对其催化位点,对ZINC库中的7134792个分子和FOG库中的4287550个分子进行三轮(HTVS、SP、XP)虚拟筛选,结果发现具有更好类药性的FOG库中包含更多对接得分更低的小分子,且具有更多新颖的化学片段.ZINC库中具有较低对接得分的分子可分为2类,分别占据UDP-GlcNAc的UDP和GlcNAc的结合位置,在此基础上设计得到的分子具有更好的对接得分.证明FOG分子库具有产生更多对接得分更低的分子,所预测和设计的小分子化合物可以成为潜在的抑制剂药物分子.     

Theoretical Study of the C-Cl Bond Dissociation Enthalpy and Electronic Structure of Substituted Chlorobenzene Compounds

利用密度泛函(DFT)三种交换/相关函数(B3LYP, B3PW91,B3P86)结合6-31G**和6-311G**基组,计算了13个取代氯苯化合物的键离解能. 结果表明B3P86/6-311G**方法是计算取代氯苯化合物键离解能的可信方法,研究发现C-Cl键的键离解能与所使用的基组和计算方法密切相关,取代基对C-Cl键的键离解能的影响不明显. 研究了目标化合物的前线轨道能级差,并对取代氯苯化合物的热稳定性做了评估.     

不同算法原子电荷下的~1J_(CH)理论计算

用一种计算直接键连原子核自旋耦合常数的半经验公式,结合量子化学计算得到的32种有机分子稳定几何构型的7种不同算法下的原子电荷,探究原子电荷算法的不同对1JCH理论计算的影响,拟合出基于7种原子电荷的耦合常数计算公式,并利用拟合公式对5种分子进行了检验.计算结果表明拟合的32种分子及检验的5种分子的耦合常数的计算值均与实验值较好的符合,拟合得到的基于7种原子电荷的计算公式均可以对其他分子体系的耦合常数进行预测.另外,计算结果同样显示原子电荷算法的不同对1JCH理论计算值有一定的影响却不显著,其中基于电荷均衡方法电荷(QEq)得出的耦合常数计算值与实验值的偏差较其它6种原子电荷的小,结果更可靠.     

层状结构化合物研究的进展

近年来,层状化合物的研究日益受到重视。本文从介绍层状化合物的晶体结构出发,讨论层状化合物的电子结构和物理性质的研究进展,侧重于石墨插层化合物和过渡金属二硫属元素化合物。对电荷密度波也作了简单的介绍。     

Electro-optical properties of high birefringence liquid crystal compounds with isothiocyanate and naphthyl group

Liquid crystal(LC) compound with isothiocyanate and naphthyl group is an attractive high birefringence LC material,and can be used in optical devices. In this paper, the electro-optical properties of a series of this type of LC compounds were investigated. The melting points and enthalpy values of these LC compounds were higher than those of corresponding compounds with the phenyl group. These compounds exhibited high birefringence with a maximum value of 0.66. Fluorine substitution in the molecular almost does not affect the birefringence value. When these LC compounds with the naphthyl group were dissolved in a commercial LC mixture, the electro-optical properties depending on temperature were investigated. In the low-temperature region, LC mixtures with the naphthyl-group LC compounds exhibited higher viscosity than pure commercial LCs. In the high-temperature region, viscosity values very closely approached each other. When response performance was investigated, figure-of-merit(Fo M) values were measured. The Fo M values of LC mixtures containing LC compounds with naphthyl group were lower than those of reference benzene LCs in the low-temperature region. However, in the high-temperature region, the results were reversed. These isothiocyanate LC compounds with naphthyl group can be applied in special fast-response LC device, particularly the ones used under high-temperature conditions.     

热收缩化合物——负热膨胀性及成因

文章综述了负热膨胀化合物、负热膨胀机理与应用等方面的进展.负热膨胀是最近十多年来新兴的研究领域,目前已经发现较多化合物具有负热膨胀性能,它们广泛分布在类似ZrW2O8开放式框架结构化合物、磁性合金、反钙钛矿结构的Mn3AX、PbTiO3基铁电化合物、纳米颗粒等领域.在负热膨胀机理研究方面,原子热振动机理研究相对充分,成功地解释了一部分框架式结构化合物负热膨胀机理;然而,较多负热膨胀起源与非振动机理相关,如：物质磁性、铁电性、电子作用、纳米尺寸效应等.文章最后从实际应用角度出发对未来负热膨胀材料研究进行了展望.     

N-甲酰基化合物的NMR谱的研究

测定了一系列N-甲酰基化合物的NMR波谱,对其一般特征进行了对比、讨论,尤其注意到由于C-N键的双键性而产生的异构体的性质以及氢键对于异构体的稳定作用.对于复杂的N-甲酰基化合物可根据简单的N-甲酰基化合物的谱图进行讨论.     

The magnetic structure of Cs0.4 Mn0.4 Fe1.6 F6 and of Cs0.4 Ni0.4 Fe1.5 F6

The magnetic structure of the two compounds as determined by neutron diffraction is reported. Both compounds are antiferromagnetic with Néel-temperatures of 115 and 100 K respectively. Both compounds show a very pronounced diffuse scattering.     

某些查耳酮化合物的发光

本文叙述了两个同质查耳酮系列的合成.一个带有查耳酮中心链(系列Ⅰ),另一个是系列Ⅰ的酯类(系列Ⅱ).研究了每个系列中三种化合物的发光,发现两个系列的所有化合物都能见到发光.系列Ⅰ中的化合物在峰值为360nm处可见到发光,而系Ⅱ列中的化合物未能观测到这一波长的发光.然而,在峰值为470nm处两者均可见到发光.得出的结论是,消除非键电子微扰作用的氢键是系列Ⅰ中的化合物在360nm处出现发光的原因.     

RCo12-xTix(R=Y，Sm)化合物的结构与磁性研究

通过x射线衍射分析和磁性测量研究了RCo12-xTix(R=Y，Sm)化合物的结构与磁性，所有化合物全部具有ThMn12型结构.常规取向样品的x射线衍射谱表明，SmCo12-xTix化合物具有室温面磁晶各向异性，而YCo12-xTix化合物具有室温单轴磁晶各向异性.随着Ti含量的增加，SmCo12-xTix和YCo12-xTix化合物的居里温度TC及饱和磁化强度Ms均单调降低.YCo12-xTix化合物的磁晶各向异性场μ0Ha随Ti含量的增加而降低，而SmCo12-xTix化合物的磁晶各向异性场μ0Ha在x=1.74时出现一极大值，这可以用双次晶格模型来解释.     

N-(α,β-双取代-4-氯桂皮酰基)-另丁胺类化合物的NMR及构型研究

本文报道了N-(α,β-双取代-4-氯桂皮酰基-另丁胺类化合物的¹H NMR及¹³C NMR的研究。通过比较该类化合物分子酰胺基中氢及碳的化学位移指定了各化合物的构型。采用NMR方法判定的构型为X光衍射结果所证实。