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71.
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Brian Mckittrick Amedeo Failli Robert J. Steffan Richard M. Soll Philip Hughes Jean Schmid Andre A. Asselin C. C. Shaw R. Noureldin G. Gavin 《Journal of heterocyclic chemistry》1990,27(7):2151-2163
Three practical synthetic entries of functionalized 6-fluoro-7-substituted indole derivatives were developed in connection with the preparation of 7-fluoro-8-substituted-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid derivatives 11 . The first route, which permits group modification about position 8 of the pyranoindole skeleton, employs 2-bromo-3-fluoroaniline ( 18 ) as a key intermediate, the preparation of which was achieved by either a novel ortho metalation of 15 or via the intermediacy of 22 . The second route utilizes 32 to append a terminally functionalized three carbon side chain onto the indole template and in addition leads to 43 from 40 . The third route to the 7-fluoro-8-substituted-pyranoindole skeleton complements route two in that the synthetic pathway exploits 32 in a nucleophilic fashion to construct a terminally functionalized two carbon appendage onto the indole nucleus. 相似文献
73.
Monika S. K. Fuchs Alexey M. Shor Notker Rsch 《International journal of quantum chemistry》2002,86(5):487-501
The parallel density functional program PARA GAUSS has been extended by a tool for computing solvent effects based on the conductor‐like screening model (COSMO). The molecular cavity in the solvent is constructed as a set of overlapping spheres according to the GEPOL algorithm. The cavity tessellation scheme and the resulting set of point charges on the cavity surface comply with the point group symmetry of the solute. Symmetry is exploited to reduce the computational effort of the solvent model. To allow an automatic geometry optimization including solvent effects, care has been taken to avoid discontinuities due to the discretization (weights of tesserae, number of spheres created by GEPOL). In this context, an alternative definition for the grid points representing the tesserae is introduced. In addition to the COSMO model, short‐range solvent effects are taken into account via a force field. We apply the solvent module to all‐electron scalar‐relativistic density functional calculations on uranyl, UO22+, and its aquo complexes in aqueous solution. Solvent effects on the geometry are very small. Based on the model [UO2(H2O)5]2+, the solvation energy of uranyl is estimated to be about ?400 kcal/mol, in agreement with the range of experimental data. The major part of the solvation energy, about ?250 kcal/mol, is due to a donor–acceptor interaction associated with a coordination shell of five water ligands. One can interpret this large solvation energy also as a compounded effect of an effective reduction of the uranyl moiety plus a solvent polarization. The energetic effect of the structure relaxation in the solution is only about 8 kcal/mol. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 相似文献
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Let {X n , n ≥ 1} be a sequence of negatively associated random variables. The aim of this paper is to establish some limit theorems of negatively associated sequence, which include the L p -convergence theorem and Marcinkiewicz–Zygmund strong law of large numbers. Furthermore, we consider the strong law of sums of order statistics, which are sampled from negatively associated random variables. 相似文献
77.
MgO et ZnO, modified by addition of a solvent or a metal salt, give very selective reactions by an interfacial solid-liquid process. 相似文献
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The synthesis of the first series of 5-alkoxy-1,3-thiazole-based liquid crystals is reported. The aforementioned liquid crystals were synthesised through a Lawesson's reagent-mediated cyclisation of appropriate α-benzamido esters. This methodology was found to be highly efficient, even on a large scale, and the resulting 5-alkoxy-1,3-thiazoles could be purified without the use of column chromatography. The synthesis and mesomorphic properties of a family of 5-alkoxy-2-(4-cyanophenyl)-1,3-thiazole liquid crystals prepared via this approach are discussed and compared with their thiophene and phenyl analogues. 相似文献
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Cover Picture: Open‐Pore Two‐Dimensional MFI Zeolite Nanosheets for the Fabrication of Hydrocarbon‐Isomer‐Selective Membranes on Porous Polymer Supports (Angew. Chem. Int. Ed. 25/2016) 下载免费PDF全文
Han Zhang Prof. Qiang Xiao Prof. Xianghai Guo Prof. Najun Li Prashant Kumar Neel Rangnekar Mi Young Jeon Prof. Shaeel Al‐Thabaiti Prof. Katabathini Narasimharao Prof. Sulaiman Nasir Basahel Prof. Berna Topuz Frank J. Onorato Prof. Christopher W. Macosko Prof. K. Andre Mkhoyan Prof. Michael Tsapatsis 《Angewandte Chemie (International ed. in English)》2016,55(25):7009-7009