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71.
Yu. M. Kargin E. I. Gritsenko V. V. Yanilkin V. V. Plemenkov L. K. Dubovik N. I. Maksimyuk B. M. Garifullin Sh. K. Letypov A. V. Il'yasov 《Russian Chemical Bulletin》1992,41(9):1572-1579
The electrochemical reduction of 1,1-dihalo-2-R-2-methylcyclopropanes was studied by polarography and preparative electrolysis. A mixture of stereoisomeric monoboro- and monochlorocyclopropanes was obtained with preparative yield of 60–70% in preparative electroreduction in methanol against a background of 0.1 M LiClO4. In the case of bromine derivatives of cyclopropanes (except when R = CN) an effect was found on the part of the current density on the ratio of cis and trans isomers, which was interpreted as a change, in dependence on current density, of the contributions of the reactions of reduction of the starting compounds (SN2 mechanism) and ionic pairs (SN1 mechanism). The effect of the solvent (CHCl3, DMF, DMSO, MeOH) and background salt (LiClO4, Et4NBr) on the ratio of stereoisomers is in agreement with this interpretation.A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Science Center, Russian Academy of Sciences, Kazan. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 9, pp. 2023–2032, September, 1992. 相似文献
72.
本文提出一种利用材料Hugoniot数据研究高压下离子晶体中微观离子状态及其离子间排斥作用势的新方法。对氢化锂晶体进行研究时,我们得到Li~+和H~-离子之间排斥作用势函数,结果表明文献〔1〕中提出的离子压缩效应具有客观性。 相似文献
73.
本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨. 相似文献
74.
We have calculated total and differential cross-sections for 1s →ns (n = 2, 3, 4) electron impact excitation of hydrogen and hydrogenic ions at various energies in Coulomb-projected Born approximation.
Distortion due to static interactions, target polarization and exchange effects has been incorporated in the initial channel.
The present calculations have been compared with other theoretical and experimental results. 相似文献
75.
本文在Skyr}e相互作用、核物质近似和自洽半经典方法的基础上,将微观光学势的自洽研究推J“到中能区(60-r300MeV),研究了”+907r在该能区光学势的径向形状和温度效应 相似文献
76.
WANG Dong-Lai② SHEN Hong-Tao ZHAI Yu-Chun 《结构化学》2006,25(6):719-723
1 INTRODUCTION All fullerenes made so far obey the isolated pentagon (IPR)[1], which governs the stability of fullerenes comprising hexagons and exact 12 pen- tagons. Smaller fullerenes, which violate the IPR, are predicted to have high instability and especially difficult isolation due to their condensed pentagons and increased strain. The production of smaller fullerene C36 has been reported[2]. However, the definite characterization of a C36-based solid is in doubt. Moreover, variou… 相似文献
77.
Michelle J. S. Spencer Andrew Hung Ian K. Snook Irene Yarovsky 《Surface science》2003,540(2-3):420-430
The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers. 相似文献
78.
The supersymmetric WKB approximation of ring-shaped oscillator potential in r and θ dimensions with spherical polar coordinates 下载免费PDF全文
According to calculation of the energy spectrum of ring-shape oscillator potential by using the supersymmetric WKB approximation, it is shown that the energy spectrum of some noncentral separable potentials can be exactly obtained in r and θ dimensions by above method. 相似文献
80.
本给出一个将DHMM转化为齐次马尔可夫链的定理,该定理提供了利用在理论上比较完善的齐次马尔可夫链来研究DHMM的一个方法. 相似文献