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121.
一步室温固相化学反应合成纳米氨基酸杂多电荷转移配合物(HPhe)3PMo12O40·2H2O 总被引:3,自引:0,他引:3
以Keggin结构的钼磷酸(H3PMo12O40·13H2O)与苯丙氨酸(Phe)为原料,利用一步固相化学反应于室温合成了纳米氨基酸杂多电荷转移配合物(HPhe)3PMo12O40·2H2O,采用元素分析,IR,XRD,TEM,UV和循环伏安法等手段对其进行了结构表征及性质研究.结果表明,标题化合物纳米粒子为均匀的球状,粒径约为30~40nm.该化合物中杂多阴离子部分仍保持Keggin结构,但在钼磷酸与苯丙氨酸之间发生了显著的电荷转移. 相似文献
122.
N.?I.?SorokinEmail author I.?I.?Buchinskaya E.?A.?Sul’yanova B.?P.?Sobolev 《Russian Journal of Electrochemistry》2005,41(5):550-554
The ionic conductivity of solid solution Cd0.77Sr0.23F2 is 1.6 × 10−4 S/cm at 500 K. The conduction mechanism changes from a vacancy mechanism to an interstitial one at 523–553 K. In solid solutions Cd0.9R0.1F2.1 (R = La-Lu, Y), the activation enthalpy of conduction decreases from 0.9 to 0.8 eV with decreasing ionic radius of R3+, raising the 500-K conductivity from 6 ×10−6 S/cm for La3+to 6 × 10−5 S/cm for Lu3+. For crystalline Cd0.95In0.05F2.05, ionic and electronic conductivities at 313 K equal 5 × 10−4 and 5 − 10−6 S/cm.__________Translated from Elektrokhimiya, Vol. 41, No. 5, 2005, pp. 627–632.Original Russian Text Copyright © 2005 by Sorokin, Buchinskaya, Sul’yanova, Sobolev. 相似文献
123.
合成了导电性TCNQ盐Cu(pn)2(TCNQ)n(n=2和3,pn=1,2-丙二胺,TCNQ=7,7,8,8-四氰基对苯二醌二甲烷)。红外光谱、电子光谱和X-光电子能谱研究表明TCNQ盐中存在TCNQ°和TCNQ-,TCNQ°与TCNQ-之间发生了部分电子转移,致使铜呈混合价态。它们的粉末室温电导率为1.1×10-5~2.4×10-6ohm-1cm-1。 相似文献
124.
A non-empirical molecular orbital method, particularly suitable for calculations on cage-like molecules, is described. The method uses as basis functions the set of free-electron functions which are the solutions of Schrödinger's equation for an electron confined between two concentric, spherical potential energy barriers. Application of the theory to the SCF calculation of the energies of the delocalized electrons in benzene and tetrasulphur tetranitride shows that the model is capable of interpreting the properties of such systems. However, it does highlight a difficulty in the calculation of excited state energies with one-centre models which appears to be largely unrecognized.Extension of the method to a consideration of all the valence electrons, using P4 as an example, reveals problems the origin of which is an inadequate treatment of the core electrons. It is suggested that these problems may best be dealt with by use of a suitable pseudo potential. 相似文献
125.
126.
P. A. Stuzhin E. A. Pozdysheva O. V. Mal’chugina I. A. Popkova C. Ercolani 《Chemistry of Heterocyclic Compounds》2005,41(2):246-254
AM1 calculations gave the proton affinities of different types of donor sites in tetrakis-3,4-(1,2,5-thiadiazolo)porphyrazine, H2{[SN2)4PA}, and protonation of the meso-nitrogen atoms was found to be favored. A spectrometric study showed that the basicity of the meso-nitrogen atoms of the porphyrazine macrocycle is strongly diminished and these atoms in CF3CO2H are involved in an incomplete acid-base interaction (ABI) to give acid solvates, while a complete ABI (protonation) is found only in the presence of sulfuric acid. The basicity constants of the meso-nitrogen atoms were determined spectrophotometrically in CF3CO2H-H2SO4. The kinetics of decomposition of the macrocyclic chromophore in concentrated sulfuric acid was studied and a possible mechanism for this process was proposed.__________Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 278–287, February, 2005. 相似文献
127.
L. A. Gribov 《Journal of Structural Chemistry》2005,46(5):921-923
A simple matrix method for calculating the vibrational and electron energy levels and spectra in molecular crystals is proposed. 相似文献
128.
V. I. Dostovalova L. A. Fedorov Y. Knuutinen E. Kolehmainen J. Paasivirta 《Russian Chemical Bulletin》1994,43(4):566-573
A two-particle system of OY-Cl and OY-Br mixed increments for predicting13C NMR chemical shifts of polyhalogenated polyoxybenzenes has been developed. It has been found that only theortho- and para-interactions of the OY and Hal substituents contribute significantly to the13C chemical shifts and that theortho-effects of the OY located between Ha1 and H and those of the OY located between two Ha1 atoms are different. Additional effects are due to solvating solvents. The increment scheme is predictive over the whole class of compounds under consideration and may be realized on personal computers.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 617–624, April, 1994. 相似文献
129.
硝酸镧与冠醚(2, 2)配合物的晶体及电子结构研究 总被引:1,自引:0,他引:1
用X-射线单晶衍射法测定了硝酸镧与冠醚(2,2)配合物的晶体结构,发现其具有与报道的Eu(NO_3)_3(2,2)配合物不同的配位方式.晶体属于三斜晶系,空间群P(?),晶胞参数为a=10.312(2)(?);b=12.745(3)(?);c=8.917(2)(?);α=103.79(2)°;β=112.73(2)°;γ=83.68(2)°;V=1049.5(5)(?)~3;F(000)=587.88;Z=2.结构用重原子法解出;R值为0.0292.用INDO法计算了配合物的净电荷分布,电子结构、键级.结果表明,镧与配位原子间的键具有一定程度的共价性.镧的5d轨道对共价性的贡献最大,而4f轨道基本上不参与成键.La-N比La-O(醚)间存在较强的作用,增大了配合物的稳定性. 相似文献
130.
The reaction paths for the transformations of substituted acetylenes (X—CC—Y; X, Y = H, Me, Ph, CN) in reaction with phenylsulfenium cation were studied by quantum-chemical methods. It was shown that the reactions take place with the formation of acyclic and cyclic cationic intermediates. The factor that determines the structure and characteristics of these cations is the induction and polarizing action of the substituents in the acetylenes and to a lesser degree their electron-donor characteristics. The resonance effect of the phenyl substituent has a predominantly levelling action on the distribution of charges. 相似文献