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41.
Stephen P. Walch 《中国化学会会志》1995,42(2):221-231
Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NOx and soot formation in hydrocarbon combustion are discussed. 相似文献
42.
The diffusion length of charge carriers in the active layer of a perovskite solar cell (PSC) of the structure Glass/PEDOT: PSS/CH3NH3PbI3/PC60BM/Al is modelled. It is found that the diffusion length depends on the position x in the active layer measured from the PEDOT: PSS interface, Urbach energy and temperature. By varying the voltage in the range from zero to , it is shown that the dependence of diffusion length on the position x in the active layer reduces at higher voltage. The combined influence of applied voltage and temperature on the diffusion length of charge carriers is investigated and it is found that in the low voltage range the diffusion length is temperature independent, but it becomes significantly temperature dependent at higher voltages. Also, it is found that the diffusion length decreases as the applied voltage increases and this reduction becomes much more significant at higher voltage and temperatures. The combined influence of applied voltage and Urbach energy on diffusion length of charge carriers reveals that the diffusion length decreases when both the applied voltage and Urbach energy increase. However, the reduction in the diffusion length due to the increase in Urbach energy becomes less significant at higher voltage. 相似文献
43.
Gert Brandl Fritz Kastner Rainer Fritsch Herbert Zinner Albrecht Mannschreck 《Monatshefte für Chemie / Chemical Monthly》1992,123(11):1059-1069
Summary A procedure is described which serves to measure circular dichrograms () on line during stops of flow in liquid chromatography. Since the concentration of substrate in the spectrometer cell during the stop is not known, the differential absorption coefficients are calculated from the experimental differential absorbances A by means of UV absorption (i. e. photomultiplier voltage) data. Verifications of the procedure are obtained by its application to three substrates (Table 1), the () spectra of which were known. The present on-line technique is compared with a corresponding off-line method.The N,N-dimethylthiobenzamides1 and2 as well as the 9,10-phenanthrenequinone7 consist of interconvertible enantiomers because their planar states are destabilized by steric overcrowding of groups. The unknown dichrograms () of1, 2 and7 are obtained (Figs. 2 and 4) and discussed with reference to the helicities of these molecules.In memory of the late Professor Dr. Dr. h. c. Günther Snatzke. 相似文献
44.
YAN Zi-Feng 《天然气化学杂志》1996,5(2):116-125
1yttroductionIMcthancactivationisoncofthemostintriguingsubjectsinheterogencouscatal}'sisbccauscmcthancisathcrmod}namicall}'stabIccompoundt`ithanoblcgas-likeconfiguration.0fintcrcstsisthcrcccntt"orkreportcdb}'KocrtsIll,BeIguedl21.andYanl3ltthosucccssfull}'convcrtnaturalgasintohighcrh}.drocarbonsb}'thctt"o-stcproutcinwhichnaturalgasisfirstthcrmall}'activatcdonthctransitionmctalcatal}.stsatmoderatctemperature.Toasccrtainthcnaturcofrcactionsofmcthane.thcactivationofmcthaneisextensivel)'invcstiga… 相似文献
45.
乙醇羰化反应负载型催化剂的研究 总被引:9,自引:0,他引:9
本文由七种负载型催化剂中选出两种比较好的乙醇羰化催化剂,研究了影响反应转化率和选择性的因素,考察了活性组份的价态和载体的酸性。此外,还对催化剂进行了能量色散X射线分析。从其结果看,谱图上只有活性中心铑的谱峰而没有氯的谱峰,说明铑是以离子形式进入载体,而不是以化合物形式被吸附于载体上。 相似文献
46.
T. S. Ulbaev Yu. S. Mardashev M. P. Koroteev V. N. Khrustalev M. Yu. Antipin 《Journal of Structural Chemistry》2005,46(5):891-894
Metallocomplexes with optically active ligands are of considerable interest as catalysts of stereoselective processes. A complex of 1,2-isopropylidene-α-D-glucofuranose 3,5,6-bis-cyclophosphite with tungsten(0) pentacarbonyl has been synthesized for the first time and studied by X-ray crystallography. 相似文献
47.
STUDY ON 1-HEXENE POLYMERIZATION BASED ON ZIEGLER-NATTA CATALYSTS WITH DOPED SUPPORT 总被引:1,自引:0,他引:1
XueJiang Zhi-qiangFan 《高分子科学》2004,(4):305-308
A series of Ti/Mg supported catalysts are prepared by using ball-milled mixtures of MgCl2-ethanol adducts and NaCl as supports, and 1-hexene polymerizations catalyzed by the novel catalysts are studied. It is found that the molecular weight distribution of poly(1-hexene) becomes apparently narrower when catalysts with doped supports are used, indicating that changing the structure of the support is an effective way to regulate the active center distribution of heterogeneous Ziegler-Natta catalyst. 相似文献
48.
The mutual influence of SO2 and Cl2 during their consecutive chemisorption on the In2O3 surface has been investigated. It was found that SO2 is chemisorbed in the uncharged form, and the amount of chemisorption decreases as the temperature increases. The preliminary chemisorption of Cl2 results in a dramatic decrease in the amount of SO2 sorbed and in a change in the character of the bonding of SO2 with the oxide surface. When SO2 is sorbed first, the temperature of the formation of chlorides during subsequent chemisorption of Cl2 decreases.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1718–1721, October, 1994. 相似文献
49.
三核铁甲酸配合物的热解过程及其若干催化活性碎片的研究 总被引:1,自引:0,他引:1
三重桥氧三核铁甲酸配合物[Fe_3(μ_3-O)(μ-O_2CH)_6(H_2O)_2·(O_2CH)]·2H_2O的热反应行为十分有趣,其在热解过程某阶段失去部分配体后的碎片能活化乙炔进行加氢或加水反应生成乙烯、乙醛和丙酮,为揭示这些活性碎片的本质,我们应用了原位红外光谱(in situ IR),热重(TG)、差热分析(DTA),气相色谱(GC)、X-射线粉未衍射(XRD)和质谱(MS)等手段综合研究该化合物的热解过程,求出各热解碎片的组成,并研究它们在不同条件下的反应性能.本文报道它们相互验证的定性及定量结果. 相似文献
50.