功能色素材料——苯重氮氨基偶氮苯类光度显色剂的研究

功能色素材料——苯重氮氨基偶氮苯类光度显色剂的研究罗小民周伟良孙培培吴斌才（华东师范大学化学系上海２０００６２）关键词光度显色剂离解电子光谱ＨＭＯ法中图分类号６２１．１３功能色素材料包括光致变色、电致变色、热致变色和压敏变色材料以及光度显色剂等。这些...     

Relativistic aspects of HMO

Ｒｅｌａｔｉｖｉｓｔｉｃ ａｓｐｅｃｔｓ ｏｆ ＨＭＯ￥ＷＡＮＧＧａｎｇ（ＰｈｙｓｉｃｓＤｅｐａｒｔｍｅｎｆ，ＵｎｉｙｅｒｓｉｔｙｏｆＥｌｅｃｆｒｏｎｉｃＳｃｉｅｎｃｅ　ａｎｄＴｅｃｈｎｏｌｏｇｙｏｆＣｈｉｎａ，Ｃｂｏｎｇｄｕ６１００５４，Ｃｈｉｎａ...     

XPS SHAKE-UP AND HMO CALCULATION ON SOME CONJUGATED RING CARBON-HYDROGEN COMPOUNDS

XPS shake-up satellite peaks (XPS shake-up) and HMO calculations of some conjugatedring carbon-hydrogen compounds have been reported. The shake-up spacing and probabilityusing HMO calculation accord with XPS experimental results. The relation between shake-up transition of the excited atom and its chemical activity, namely, the order of its atomicfree valence, has been established.     

Application of self-consistent HMO theory to heteroconjugated molecules

Substantial improvement of the self-consistent HMO theory, as recently developed by one of us, is made in the parametrization for heterobonds. The theory is extensively applied to a large scale of heteroconjugated molecules including rather complicated ones which are biologically important. The calculated molecular geometries and the wavelengths of optical absorption spectra are found to be in good agreement with experimental values. Examining the effect of inclusion of the -technique to this theory, we find that the calculated values of molecular geometries, electronic spectra and ionization potentials are little affected for most molecules. Dependences of the absorption wavelength and the adiabatic potential on the molecular geometry are also investigated.     

三羟基荧光酮试剂的量子化学计算和性能的讨论

应用Hückel分子轨道法计算了15种三羟基荧光酮试剂分子的π电荷密度分布,确定了三羟基荧光酮分子中3个羟基离解的顺序、金属离子的配合位置和螯合物的结构。进一步讨论了取代基和反应介质对此类试剂分析性能的影响。     

四苯基卟啉及其衍生物的结构与性质的研究(Ⅴ)──氨基取代四苯基卟啉衍生物的同系线性规律

本文首先确定了卟吩的同系序数(n)和氨基取代四苯基卟啉衍生物的同系序数(N),然后将同系因子(1/2)^{2/N与其电子活动性能(Y)作线性拟合,得到一组同系线性方程:Y=a+b·(1/2)2/N其中,a、b是与Y有关的常数,并用同系线性规律解释了λ_max红移现象,得出了一些规律性的结论。}     

Untersuchungen über die Abhängigkeit der Carbonylfrequenz monosubstituierter Benzophenone von der Polarität des Lösungsmittels

IR-spectroscopic studies have been performed on monosubstituted benzophenones (2-, 3-, 4-NO₂; 2-, 3-, 4-Cl; 2-, 3-, 4-NH₂). The carbonyl frequency of the ketones have been measured in various solvents. The force constants and HMO-bonding orders have been calculated. It has been tried to find a correlation between solvent polarity and the strength of the carbonyl bonding resp. favoured conformations of the two aromatic rings.

     

光度分析显色试剂的量子化学研究——Ⅳ.变色酸双偶氮氯膦类分子的电子结构与质子化作用

用分光光度法测得了对氯偶氮氯膦、对硝基偶氮氯膦、间硝基偶氮氯膦、间羧基偶氮氯膦及二溴硝基偶氮氯膦等分子的质子化常数;用简单分子轨道理论作量子化学计算,得到该类显色试剂分子的一系列电子结构信息。且进一步讨论了质子化常数与亲电前沿轨道电荷密度这一电子结构参数之间的关系。通过图解法推得间羧基偶氮氯膦的质子化常数理论值,结果和实验值能很好地符合。     

Note on the Coulson integral formula

Let P be a polynomial of degree n, whose zeros λ₁, λ₂, ..., λ _n are real-valued. The Coulson integral formula (first reported in 1940) is an expression for the sum of the positive–valued zeros of P, in terms of P. We show that the Coulson formula holds if and only if the condition λ₁+λ₂+...+λ _n =0 is obeyed. We also show how the formula has to be modified, so that it be applicable in the case when λ₁+λ₂+...+λ _n ≠ 0. Ams Classification (2000): primary: 92E10, secondary: 32A27, 81Q99     

HMO市场结构影响下的美国医疗费用预测分析

分析了美国HMO（Health Maintenance Organization）市场结构主要指标及部分医疗和社会经济指标对美国医疗费用的影响,采用1995-2007年数据,利用主成分分析（PCA）方法与BP神经网络构建预测模型,对美国支出在医院方面的医疗费用进行拟合及预测,预测结果与实际值之间的相对误差小于0.25%,表明可基于该模型考察在HMO市场结构影响下的美国医疗费用.