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181.
182.
Ab initio valence bond method is employed to quantitatively study the concepts of ionic resonance energy and ionicity of a chemical bond in the cases of hydrides XH(X=Li,Be,B,C,N,O,F) and fluorides XF(X=Li,Be,B),By establishing the relationship between resonance and stability,and comparing the calculated ionicities with Pauling‘s earlier estimations in the above diatomic molecules,the merits of Pauling‘s classical resonance theory were demonstrated at the ab initio level. 相似文献
183.
Densities have been measured for the electrolyte (NaCl, NaBr and NaI)‐monosaccharide (D ‐mannose and D‐ribose)‐water solutions at 298.15 K. These data have been used to calculate the apparent molar volumes of the saccharides (VΦ,S) and electrolytes (VΦ,E) in the studied solutions. Infinite dilution apparent molar volumes, VΦ,S0 and VΦ,E0, have been evaluated, together with the standard transfer volumes of the saccharides (ΔtVS0) from water to aqueous electrolyte solutions and those of the electrolytes (ΔtVE0) from water to aqueous saccharide solutions. It was shown that both the ΔtVS0 and ΔtVE0 values are positive and increase with increasing molalities of sodium halides and saccharides, respectively. Overall, the ΔtVS0 and ΔtVE0 values have the order of NaCl > NaBr > NaI except for NaI‐ribose and NaI‐ribose. Volumetric interaction parameters for the electrolyte‐monosaccharide pairs in water were obtained and interpreted by the stereochemistry of the monosaccharide molecules and the structural interaction model. 相似文献
184.
TETRABUTYLAMMONIUM-TETRACYANOQUINODIMETHANEASELECTRON-TRANSFERMEDIATORINAMPEROMETRICGLUCOSESENSOR¥ChangQingSUN;WenBeSONG;DuoZ... 相似文献
185.
186.
万古霉素和替考拉宁都属于糖肽类的大环抗生素,具有立体的环状结构和多个手性中心,是两种常见的手性识别材料,广泛应用于对映体的色谱手性分离分析。该文以万古霉素和替考拉宁为手性选择剂,哌嗪为单体,4,4'-二苯基甲烷二异氰酸酯(MDI)、1,6-己二异氰酸酯(HDI)和2,4-甲苯二异氰酸酯(TDI)为交联剂,通过界面聚合反应形成网状层包裹硅胶载体的方法制得6种高效液相色谱手性固定相,用于分离外消旋化合物,并与MDI直接交联万古霉素和替考拉宁在硅胶表面所得固定相进行了比较。结果表明,利用"网包法"和直接交联法制备的手性柱与商品万古霉素和替考拉宁柱之间具有互补性,均对不同的外消旋体有不同程度的拆分。 相似文献
187.
188.
The cis and trans isomers of [Cd(dmbpy)2](NO3)2] (dmbpy = 4,4′-dimethyl-2,2′-bipyridine) have been synthesized simultaneously via a one-pot reaction of Cd(NO3)2 · 4H2O with the dmbpy ligand in a MeOH/H2O mixture; they can be obtained individually by means of the mechanical separation due to their different growing habit of
the single-crystals. Different π-stacking interactions are observed in the cis and trans isomers forming different one-dimensional networks. The outcome of the DFT calculations agrees well with the experimental
results. 相似文献
189.
This paper develops a quantitative k-nearest neighbors modeling technique. The technique is used to demonstrate that a compound's biological binding activity to a receptor can be calculated from the minimum of the square root of the sum of squared deviations (SSSD) of a structurally assigned chemical shift on a template between the unknown compound to be predicted and a set of known compounds with known activities. When building models of biological activity, nonlinear relationships are built into the input training data. If a model is developed by selecting only compounds with minimum structurally assigned chemical shift deviations from the unknown compound, some of the nonlinear relationships can be removed. The smaller the total chemical shift deviation between a compound with known activity and another compound with unknown activity, the more likely it will have similar biological, chemical, and physical properties. This means that a model can be produced without rigorous statistics or neural networks. This technique is similar to structure-activity relationship (SAR) modeling, but instead of relying on substructure fragments to produce a model, this new model is based on minimum chemical shift differences on those substructure fragments. We refer to this method as minimum deviation of structurally assigned spectra analysis (MiDSASA) modeling. Modeling by the minimum deviation concept can be applied to other chemoinformatic data analyses such as metabolite concentrations in metabolic pathways for metabolomics research. A MiDSASA template model for 30 steroids binding the corticosterone binding globulin based on the activity factors of the two nearest compounds had a correlation of 0.88. A MiDSASA template model for 50 steroids binding the aromatse enzyme based on the average activity of the four nearest compounds had a correlation of 0.71. 相似文献
190.
分别合成了 [Co(3, 3-tri)(men)Cl][ZnCl4]、[Co(3, 3-tri)(cmen)Cl][ZnCl4] (3, 3-tri = N-(3-胺基丙基)-1, 3-丙二胺,men = N-甲基乙二胺,cmen = 1, 2-二胺基-丙烷) 2体系的部分配合物异构体,用单晶 X-射线衍射分析方法解析了2异构体的晶体结构。其中 [Co(3, 3-tri)(men)Cl][ZnCl4] 体系的一异构体Ⅰ的化学简式为 CoCl(C9H27N5)ZnCl4,晶体属正交晶系,空间群 Pca21,a = 16.788(2),b = 7.964(1),c = 14.416(2) 牛琕 =1927.3(4) ?,Dc = 1.747 g/cm3,Z = 4,F(000) = 1032,Mr = 506.91,R = 0.0352,wR =0.0935;[Co(3, 3-tri)(cmen)Cl]2+ 体系的一异构体Ⅱ的化学简式为 CoCl(C9H27N5)ZnCl4稨2O, 晶体属三斜晶系,空间群 P ,a = 9.511(3), b = 9.972(3),c = 11.694(3) 牛琣 = 68.367(5),b = 85.196(6),?= 86.580(5),V = 1026.9(5)?3,Dc = 1.698 g/cm3,Z = 2,F(000) = 536,Mr = 524.92,R = 0.0494,wR = 0.1180。两异构体中 Co3+ 为六配位,晶胞中对映体比例均为1:1。在配合物异构体Ⅰ和Ⅱ中,三元胺以经式排布,三元胺配体(3, 3-tri)仲胺上的氢相对于Cl分别处于顺位(syn-)和反位(anti-);二元胺配体氮(或邻位碳)取代的胺基氮原子(N*)与三元胺配体中的仲氮原子分别处于对位(trans(N*))和邻位(cis(N*))。 相似文献