Mechanism of the interaction of color reagent 1, 3-N, N'-bis-4-(4'-nitro benzenediazo) phenyl squaraine with oxoacid anions

By AM1 method, the interactions between 1, 3-N, N′-Bis-4-(4′-nitro benzenediazo) phenyl squaraine (BNBPS) and several oxoacid anions have been studied on the basis of the proposed model. The mechanism of the color reactions is suggested and the answers to the question of whether or not BNBPS colorates with HCO_3~-, CO_3~(2-), NO_2~(-), NO_3~-, etc. are given. It is theoretically predicted that BNBPS might be used as the color reagent for SO_4~(2-).     

硝基麝香香气化合物结构与香气性能关系的量子化学研究

ＡＭ１法计算结果表明，４个麝香香气合物的晶体结构与其最稳定结构符合得相当好。以稳定结构为基础研究总结其典型结构特征，用麝香香气分子共平面模型对其香气性能作了合理解释。     

Theoretical study of the electronic ground states and low-lying singlet excited states of thiophene-based spirofluorenes

The electronic structures and optical properties of oligothiophene substituted spirofluorenes are investigated theoretically with semi-empirical quantum chemical calculations. A theoretical investigation of the interaction between two perpendicular π-systems of various oligothiophene substituted spirofluorenes is conducted. The results demonstrate that the interaction between two perpendicular branches is reduced by oligothiophene substitutions. Photoexcitation induced relaxation is mainly located on one of...     

Electrochemical hydrogen storage properties of melt-spun Ti0.9Zr0.1V0.2Ni1.5La0.5 alloy

The Ti_0.9Zr_0.1V_0.2Ni_1.5La_0.5 alloy samples were synthesized by melt-spinning technique at the different wheel velocity (cooling rate), and the structure and electrochemical hydrogen storage properties were investigated. The result indicated that the structure of the melt-spun ribbons mainly contains C14 Laves phase and V-based solid solution phase. The discharge capacity, cyclic stability, high-rate discharge ability and electrochemical kinetic of the alloy electrodes are correlated with the cooling rate (wheel velocity), and the maximum discharge capacity is over 200 mA·h/g at the wheel velocity of 20 m/s.     

Vibrational Analysis and Geometry Optimization of a Local Anesthetic by Means of the Am1 Semiempirical Method

The semiempirical method AM1 was used to optimize the geometric parameters: bond lengths, bond angles and torsional angles in the local anesthetic benzocaine hydrochloride. The frequencies and intensities of the normal modes were computed. These results were compared with the infrared and Raman spectroscopic data. A theoretical spectrum using several scale coefficients was plotted. Electron density maps in two and three dimensions were drawn. Several calculated thermodynamic parameters are discussed.     

Tb2Fe15.5Cr1.5化合物的本征磁致伸缩

通过x射线衍射及磁测量手段研究了Tb2 Fe1 5 5Cr1 5化合物的热膨胀性质及本征磁致伸缩性质 .研究结果表明Tb2 Fe1 5 5Cr1 5化合物在 2 93— 6 72K的温度范围内具有六角相的Th2 Ni1 7型结构 .在 4 32— 5 2 2K的温度范围内具有负热膨胀性质 ,其平均热膨胀系数 α =- 1 5 7× 10 - 5 K .对本征磁致伸缩的研究结果表明Tb2 Fe1 5 5Cr1 5化合物中存在着较强的各向异性的本征磁致伸缩 ,2 93K时其本征体磁致伸缩约为 8. 4× 10 - 3,晶格畸变主要发生在c轴方向上 .磁测量研究结果表明Tb2 Fe1 5 5Cr1 5化合物的居里温度约为 4 94K ,比其母合金Tb2 Fe1 7高约 80K .     

DEA评价与排序的新方法

文章简要回顾了 DEA(Data Envelopment Analysis)方法在先进制造技术 AMT(AdvancedManufacturing Technology)评价以及在其它领域中的研究、应用现状 ;分析了 DEA方法及其改进形式在决策单元有效性评价与排序中存在的问题 ,提出了解决这些问题的新方法     

双氟取代苯和联苯类液晶化合物的量子化学研究

运用AM1和PM3两种SCF-MO方法,通过能量梯度全优化计算,给出了对一系列环上双氟取代苯、联苯液晶化合物的稳定几何构型、电子结构和分子基本性质(生成热、偶极矩、前沿分子轨道能级等)。联系有机结构理论进行了分析和讨论。初步阐明了其分子结构与介电各向异性之间的关系,为设计和开发新型液晶分子研究提供了有较大价值的线索。