Relationship between the 2-body Parameters of the Biswas-Hamann and the Bauer-Maysenholder-Seeger Potential Functions

A theoretical relation between the Bauer-Maysenholder-Seeger (BMS) and the Biswas-Hamann (BH) potential function has been developed herein for the case of 2-body interaction. By equating derivatives of these two potential functions for the 2-body part, a loose form of BMS is expressed in terms of BH parameters with a scaling factor. The validity of the developed parametric relationships has been graphically demonstrated, and the suitability discussed with reference to the extent and direction of bond distortion.     

Some families of hypergeometric polynomials and associated integral representations

The main object of this paper is to investigate several general families of hypergeometric polynomials and their associated single-, double-, and triple-integral representations. Some known or new consequences of the general results presented here, involving such classical orthogonal polynomials as the Jacobi, Laguerre, Hermite, and Bessel polynomials, and various other relatively less familiar hypergeometric polynomials, are also considered. Each of the integral representations, which are derived in this paper, may be viewed also as a linearization relationship for the product of two different members of the associated family of hypergeometric polynomials.     

35Cr25Ni12奥氏体耐热钢中碳化物的电子显微分析

应用扫描电镜（SEM）和透射电镜（TEM）研究了长期使用前后的35Cr25Ni12奥氏体耐热钢中的碳化物演变行为；该钢固溶时效后的组织由初晶奥氏体及M23C6共晶碳化物组成，奥氏体基体中析出了二次M23C6，二次碳化物总是与基体保持立方－立方取向关系；长期使用（3、5年）后，奥氏体中析出的二次碳化物量明显增加，部分M23C6已转变为M6C，M6C与奥氏体基体以及二次碳化物M23C6保持[001]M6C//[221]A//[221]M23C6孪晶取向关系。     

分段函数的分类及分离型分段函数与初等函数之间的关系

将分段函数划分为连结型分段函数 ,分离型分段函数和它们的组合形式三种类型 ,得到了分离型分段函数是初等函数的充分必要条件 ,完整地解决了分离型分段函数与初等函数之间的关系 ,并且给出了初等函数在其任一截取集上的限制函数 (截取函数 )仍然是初等函数的结果     

配合物的生成热和配体的质子化热之间的直线焓关系——Ⅶ.Ni(Ⅱ)-2,2′-联吡啶-N-(间位取代苯基)氨基乙酸三元体系

有关Ni(Ⅱ)-N-(间位取代苯基)氨基乙酸二元体系的直线焓和直线熵关系,前文已有报道,本文报告Ni(Ⅱ)-2,2′-联吡啶-N-(间位取代苯基)氨基乙酸(Ni(Ⅱ)-biPy-m-RPhG:R=CH_3,H,CH_3O,Cl)三元体系的生成热研究,发现在此三元体系中亦存在良好的直线焓和直线熵关系。     

有机磷酸酯类化合物气相色谱定量结构保留关系研究

采用分子电性距离矢量(MEDV)表征有机磷酸酯类化合物的分子结构,运用多元线性回归建立定量结构-色谱保留关系(QSRR)模型,同时采用逐步回归结合统计检测对模型进行变量筛选,建立了35个有机磷酸酯类化合物在3种不同固定相(OV-101,DB-1701和DB-WX)上气相色谱保留指数(RI)与MEDV的定量相关模型.在3种固定相上的QSRR模型的建模计算值复相关系数(R)、留一法(leave-one-out)交互校验复相关系数(QCV)分别为0.998 0和0.995 1(OV-101);0.996 3和0.989 6(DB-1701);0.993 7和0.984 1(DB-WX),表明模型具有良好估计能力与稳定性.     

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

Summary Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.     

Influences of the Hydrophobicity of the Heme-binding Pocket on the Properties and Functions of Cytochrome b_5 Mutants

IntroductionElectrontransferreactionsarethekeystepsinphoto synthesis ,respirationandmanyotherbiochemicalprocess es.1Cytochromeb5isaredoxproteinexistingwidelyinnature ,whichactsasanelectron carrierduringvariouselectrontransferprocessesinthebiologicalsystem .2Cytochromeb5isamembraneproteinwithmolecularweightofapproximately 16kDa ,ofwhichthehydrophobicC terminaldomainanchorscytochromeb5tothemem brane ,andthehydrophilicN terminaldomaincontainshemeprostheticgroupandexhibitsthebiologicalfunctionsof…     

萜类化合物13C NMR化学位移的定量构谱相关研究

利用原子电性作用矢量(Atomic electro-negativity interaction vector,AEIV)和原子杂化状态指数(Atomic hybridization state index,AHSI)对萜类化合物中的C原子进行结构表征并与其核磁共振碳谱(13C NMR)建立了优良的定量构谱相关(QSSR)模型.其中29个单萜类化合物中的290个C原子建模的计算值经留一法(Leave-one-out,LOO)交互校验(Cross-validation,CV)预测值的复相关系数(R)分别为0.9900和0.9867,进一步使用倍半萜、二萜、三萜化合物分子中65个C原子的13C NMR化学位移值来检测该模型的稳定性,模型预测值和观测值间复相关系数(R)为0.9777,取得了令人满意的结果.     

Photoinduced electron transfer across linearly fused oligo-norbornyl structures

The rates of photoinduced electron transfer (ET) reactions across two oligo-norbornyl spacer groups (S), that is, structure 1 fused by two norbornadiene (NBD) units and structure 2 fused by three NBD units, are examined. Substituted naphthalene acted as an electron donor (D), whilst ethylene-1,2-dicarboxylate as an electron acceptor (A). ET rates were measured by fluorescence quenching experiments on these D-S-A dyads, and the results were correlated with reaction free energies according to the Marcus relationship. It was found that naphthalene with phenyl substituents showed relatively slower ET rates. The conformational flexibility of phenyl substituents may cause a hindrance on the electronic coupling between D and A. Another salient feature was the abnormally high quenching rates observed in nonpolar solvents such as cyclohexane, the results of which may be ascribed to a competing energy transfer process.