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131.
基于非平衡溶剂化理论和连续介质模型修改了GAMESS中的相关程序,实现了电子转移溶剂重组能的数值计算. 采用修改后的程序计算得到了联苯-雄甾烷-萘和联苯-雄甾烷-菲这两个体系电子转移的溶剂重组能约为60 kJ/mol. 这个结果与实验拟合值符合的很好. 利用线性反应坐标与Koopmans定理计算了电子转移耦合矩阵元,结果与实验拟合值有可比性. 相似文献
132.
Serum proteins represent an important class of drug and imaging agent delivery vectors. In this minireview, key advantages of using serum proteins are discussed, followed by the particular advantages and challenges associated with employing soluble folate binding protein. In particular, approaches employing drugs that target folate metabolism are reviewed. Additionally, the slow-onset, tightbinding interaction of folate with folate binding protein and the relationship to a natural oligomerization mechanism is discussed. These unique aspects of folate binding protein suggest interesting applications for the protein as a vector for further drug and imaging agent development. 相似文献
133.
134.
A convenient procedure for the preparation of various substituted (thio)hydantoins is described. The method is based on Wittig and aza-Wittig reactions of parabanic acids with phosphonium ylides. The reactions occurred both regio- and stereo-selectively. 相似文献
135.
136.
G. D?browska 《Journal of Thermal Analysis and Calorimetry》2012,109(2):745-749
A new compound in the Al?CSb?CV?CO system of the composition AlSbVO6 was successfully synthesized by a solid-state reaction and characterized by powder XRD diffraction. The structural and thermal properties of AlSbVO6 were investigated. The infra-red spectrum of the new phase is presented. 相似文献
137.
Pál Perjési Gábor Maász Renáta Reisch András Benk? 《Monatshefte für Chemie / Chemical Monthly》2012,5(3):1107-1114
Abstract
The non-enzyme-catalyzed reaction of reduced glutathione (GSH) with two tumor cell cytotoxic cyclic chalcone analogues was investigated by reversed-phase high-performance liquid chromatography (RP-HPLC). HPLC analysis of the reaction mixtures indicated the formation of two diastereomeric chalcone–GSH adducts in each case, whose structural assignments were supported by MALDI-TOF-MS and HPLC–MS with electrospray ionization (ESI) measurements. Such reactivity accounts for the previously observed effect of the two cyclic chalcone analogues on the in vivo cellular thiol level of Jurkat T cells. 相似文献138.
Elgiz Bairamov Rukiye ?zturk Mert Zameddin Ismailov 《Journal of mathematical chemistry》2012,50(5):1100-1110
In this work, firstly in the Hilbert space of vector-functions all selfadjoint extensions of the minimal operator generated by linear singular symmetric differential expression with a selfadjoint operator coefficient A in any Hilbert space H, are described in terms of boundary values. Later structure of the spectrum of these extensions is investigated. 相似文献
139.
The reaction of [RuHCl(CO)(PPh3)3] with 4-phenylpyrimidine gave a new ruthenium(II) complex, namely [RuHCl(CO)(PPh3)2(pyrim-4-Ph)]. The complex has been studied by IR and UV?Cvis spectroscopy and by X-ray crystallography. The molecular orbitals of the complex have been calculated by density functional theory. The spin-allowed singlet?Csinglet electronic transitions of the complex have been calculated by time-dependent DFT, and the UV?Cvis spectrum of the compound has been discussed on this basis. The emission properties of the complex were also studied. 相似文献
140.
Non-uniform distribution of moisture contents inside of the porous materials during drying results in compressional stresses inside of the material and tensional ones close to the surface. The tensional stresses together with brittleness of dry material are the reasons of fracturing of the material. The proposed model consists of two parts. The mass transfer is described by simple diffusion equation. The mechanical behaviour of the material is modelled with the network model in which the material is modelled as the set of small particles interconnected elastically via springs. The spring constants and strengths depend on Young modulus and the material tensional strength. The dependences of these material parameters on the moisture content are determined. Then two 2D initial-boundary problems are solved. The results show possible way of cracks initiation and generation by drying. 相似文献