室温固相反应一步合成N-亚水杨基-4-氨基安替比林

4-氨基安替比林与水杨酬醛通过室温固相反应合成N-亚水杨基-4-氨基安替比 林，反应无溶剂，15 min即可完成，产率达95%，用元素分析，IR，~1H NMR，X射 线粉末衍射和X射线单晶衍射对产物进行了表征。     

Geometries,vibrational frequencies,and electron affinities of X2Cl (X=C,Si,Ge) clusters

Ab initio quantum chemical calculations have been performed on X₂Cl^? and X₂Cl (X = C, Si, Ge) clusters. The geometrical structures, vibrational frequencies, electronic properties and dissociation energies are investigated at the Hartree–Fock (HF), Møller–Plesset second‐ and fourth‐order (MP2, MP4), CCSD(T) level with the 6‐311+G(d) basis set. The X₂Cl (X = C, Si, Ge) and X₂Cl^? (X = Si, Ge) take a bent shape obtained at the ground state, while C₂Cl^? has a linear structure. The impact on internal electron transfer between the X₂Cl and the corresponding anional clusters is studied. The three different types of electron affinities (EAs) at the CCSD(T) are reported. The most reliable adiabatic electronic affinities, obtained at the CCSD(T)/cc‐pvqz level of theory, are predicted to be 3.30, 2.62, and 1.98 eV for C₂Cl, Si₂Cl, and Ge₂Cl, respectively. The calculated EAs of C₂Cl and Ge₂Cl are in good agreement with theoretical results reported. The correlation effects and basis sets effects on the geometrical structures and dissociation energies are discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

线型碳链LiC_(2n)Li的结构和电子光谱的密度泛函理论研究

应用密度泛函理论,在B3LYP/6 31G(d)水平上优化得到了线型簇合物LiC2nLi(n=1 ~10,D∞h)的基态平衡几何构型,并计算了它们的谐振动频率.利用含时密度泛函理论,计算了簇合物LiC2nLi的X1∑ +g→11∑ +u跃迁的垂直激发能,以及相应的振子强度.基于计算结果,建立了跃迁能和体系大小n的解析关系式. 同时也计算了体系的第一绝热电离能,讨论了体系的电离能与体系大小n的关系.     

不确定车辆电子稳定控制系统传感器故障估计

针对车辆横摆角速度传感器故障问题,提出一种基于观测器的故障估计策略.首先,考虑由于轮胎侧偏刚度特性造成的不确定性以及系统中存在非线性干扰等因素,建立车辆四轮转向系统数学模型.然后,设计基于观测器的传感器故障估计策略,利用李雅普诺夫函数和线性矩阵不等式方法求解观测器增益.最后,通过Carsim与Simulink联合仿真验证所设计的传感器故障诊断策略的有效性.结果表明：在传感器发生故障时,该诊断策略能够对系统状态以及传感器故障具有良好的估计效果,能够为车辆安全稳定系统提供关键信息,并且对于下一步的传感器故障容错控制提供技术支持.     

Self-consistent relativistic effective core potentials for transition metal atoms: Cu,Ag, and Au

A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers ofd andf outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding self-consistent RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.     

关于电子自旋的实验验证和理论思考

本文从斯特恩──盖拉赫实验证实电子具有自旋入手,用电子“自旋──轨道耦合”直观地解释了光谱线精细结构的双重线。     

C60溶液,孤立分子及薄膜形态电子态结构分析

系统地给出了Ｃ６０在固态薄膜及不同有机溶液形态下的常规吸收光谱和三同商吸收光谱,确定了各相关光学跃迁能量,并通过对可见区电子－－振动光谱结构的指认分析,给出了有机溶液形态下Ｃ６０的能隙,基于Ｍａｘｗｅｌｌ－Ｇａｒｎｅｔｔ有效介质模型理论,由不同有机溶剂形态下Ｃ６０电子态能级结构参数外推获得了Ｃ６０孤立分子的本征电子态能级结构参数,从而为详细了解和研究Ｃ６０分子不同形态下电子态结构的变化提供了较完整     

Calculation method of electronic structure and its application to (I h andI) fullerenes

A new calculation method was discussed to treat the Hückel Hamiltonian of any fullerene with a certain point group symmetry. This method was applied to calculating the electronic energy levels of icosahedral fullerenes C\-n(I\-h: n=60h 2, 0相似文献   

Spectrochemical Properties of Noncubical Transition Metal Complexes in Solutions. IX. The Mixed Tetragonal Distorted Bis(Salicylato)Cobalt(II) Complex in Various Solvents

Mixed cobalt(II) complexes with the monodentate ligands: 2-hydroxybenzoic acid deprotonated (sal^–, the salicylate ion) and water, have been investigated. The combined results of the spectrophotometric and conductance measurements, as well as known the X-ray structure for solids, were used to determine the structure of the studied complexes in solution. The electronic absorption spectra in aqueous acid (0.01M HClO₄), ethylene glycol (glycol), formamide (FM), N,N-dimethylformamide (DMF), and dimethyl sulfoxide (DMSO) solutions have been recorded. The d-d electronic spectra have been treated by the crystal-field model (CFM) and angular overlap model (AOM). Low-symmetry splittings of the broad asymmetric bands in the experimental spectra (solutions at room temperature) were found by Gaussian analysis. The effect of the and bonding of the monodentate ligands (with oxygen-donor ligators) on the central metal ion was described in the ligand–field framework. A comparison of the stereochemistry of the complex species in various solutions was made.     

含吲哚核端基多甲川菁染料的合成及性能

我们曾合成了具有桥环的硫三碳菁及多甲川苯乙烯菁,并测定了光学性能。本文报道吲哚环为端基的桥链三碳菁和四甲川苯乙烯菁的合成及在有机溶剂中电子吸收光谱及溶解性能的测定。所用仪器同前,7种多甲川菁染料的合成反应如下: