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11.
Yasri A Berthelot D Gijsen H Thielemans T Marichal P Engels M Hoflack J 《Journal of chemical information and computer sciences》2004,44(6):2199-2206
REALISIS is a software system for reagent selection, library design, and profiling, developed to fit the workflow of bench chemists and medicinal chemists. Designed to be portable, the software offers a comprehensive graphical user interface and rapid, integrated functionalities required for reagent retrieval and filtering, product enumeration, and library profiling. REALISIS is component-based, consisting of four main modules: reagent searching; reagent filtering; library enumeration; and library profiling. Each module allows the chemist to access specific functionalities and diverse filtering and profiling mechanisms. By implementing the entire process of reagent selection, library design, and profiling and by integrating all the necessary functionalities for this process, REALISIS cuts the time required to design combinatorial and noncombinatorial libraries from several days to a few hours. 相似文献
12.
Benoít Rigo Etienne Tullier Didier Barbry Daniel Couturier Vincent Warin Jocelyne Lamiot Franois Baert 《Journal of heterocyclic chemistry》1990,27(5):1383-1386
3,5-Dihydrobenz[f]indolizin-3-one was prepared by a novel dehydration reaction involving the heating of 1,2,3,5,10,10a-hexahydro[f]indolizine-3,10-dione with polyphosphoric acid. The structure of this new compound was established by X-ray crystallography, by nmr spectroscopy and by reduction to the known products 1,2,3,5-tetrahydrobenz[f]indolizin-3-one and 1,2,3,5,10,10a-hexahydrobenz[f]indolizin-3-one. 相似文献
13.
Karin Barthelet Didier Riou Gerard Frey 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(4):m264-m265
Crystals of caesium molybdenomethylenediphosphonate, [CsMoO2(CH3O6P2)], were hydrothermally synthesized at 473 K. The monoclinic structure, as determined from single‐crystal X‐ray diffraction, is two‐dimensional and consists of stacked mixed layers of corner‐sharing tetrahedral diphosphonate groups and MoO6 octahedra, between which Cs+ cations are intercalated. 相似文献
14.
Abelló S Medina F Tichit D Pérez-Ramírez J Groen JC Sueiras JE Salagre P Cesteros Y 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(2):728-739
Two different rehydration procedures in the liquid or gas phase have been applied to reconstruct mixed oxides derived from calcined hydrotalcite-like materials to be used as catalysts for aldol condensation reactions. The as-synthesized hydrotalcite, its decomposition product, as well as the reconstructed solids upon rehydration were characterized by XRD, N(2) adsorption, He pycnometry, FTIR, SEM, TEM, (27)Al MAS-NMR and CO(2)-TPD (TPD=temperature-programmed desorption). Compared to the Mg-Al mixed oxide rehydrated in the gas phase (HT-rg), that rehydrated in the liquid phase (HT-rl) exhibits a superior catalytic performance with respect to the aldol condensation of citral with ketones to yield pseudoionones and in the self-aldolization of acetone. The textural properties of HT-rl and HT-rg differ strongly and determine the catalytic behavior. A memory effect led to a higher degree of reconstruction of the lamellar structure when the mixed oxide was rehydrated in the gas phase rather than in the liquid phase, although liquid-phase rehydration under fast stirring produced a surface area that was 26 times greater. This contrasts to typical statements in the literature claiming a higher degree of reconstruction in the presence of large amounts of water in the medium. CO(2)-TPD shows that the number of OH(-) groups and their nature are very similar in HT-rg and HT-rl, and cannot explain the markedly different catalytic behavior. Accordingly, only a small fraction of the available basic sites in the rehydrated samples is active in liquid-phase aldol condensations. Our results support the model in which only basic sites near the edges of the hydrotalcite platelets are partaking in aldol reactions. Based on this, reconstructed materials with small crystallites (produced by exfoliation during mechanical stirring), that is, possessing a high external surface area, are beneficial in the reactions compared to larger crystals with a high degree of intraplatelet porosity. 相似文献
15.
Didier Bruyère 《Journal of organometallic chemistry》2003,687(2):466-472
The results of our preliminary investigations directed toward asymmetric catalysis of the cyclocarbopalladation of alkenes bearing a proximate nucleophile with organic halides (or triflates) are disclosed. A series of bidentate phosphine ligands were evaluated in intramolecular versions of this reaction using (E)-2-[7-(2-bromophenyl)-hept-4-enyl]-malonic acid dimethyl ester (1) and (Z)-2-[7-(2-trifluoromethanesulfonyloxy-phenyl)-hept-4-enyl]-malonic acid dimethyl ester (9) as model substrates. The highest enantioselective induction was obtained with aryl triflate 9 which produced the corresponding cyclopentylindane as a single diastereomer in 54% chemical yield and 43% ee by using PdCl2[S-(−)-TolBINAP] as chiral catalyst and K2CO3 as base. 相似文献
16.
Due to modern developments Raman spectroscopy has evolved into a fast vibrational technique. Detailed fingerprints in combination with non-destructivity and minimal sample preparation has allowed the construction of reference libraries in a variety of research fields. Long-term stability and comparability are important characteristics when developing reference libraries. In addition, small shifts in highly similar spectra of different samples may limit the full potential of Raman spectroscopy. Since libraries often contain a large number of different and/or highly similar spectra, it is important that each data point in all the spectra corresponds to the exact Raman wavenumber. This is often not the case, due to shifts in optical pathway and/or shifts in laser wavelength. This paper describes a complete calibration protocol (wavelength and intensity) and evaluates the procedure for both short and long term stability, by means of 60 randomly selected measurement sessions spread over a period of nine months. A two-step standardization procedure is proposed to deal with spectral shifts. 相似文献
17.
Didier Jamois Martine Tessier Ernest Marchal 《Journal of polymer science. Part A, Polymer chemistry》1993,31(8):1923-1939
The cationic polymerization of isobutylene initiated by 4-(2-hydroxy-2-propyl)phenol/BCl3 system results mainly in α-phenol-ω-chlorooligoisobutylene; however p-(2-chloro-2,4-dimethyl-4-pentyl)phenol is present in all cases. α-Methyl-ω-chlorooligoisobutylene is formed only when the temperature is below?50°C; it results from initiation by the phenol/BCl3 system. Thermal dehydrochlorination of α-phenol-ω-chlorooligoisobutylene is quantitative and leads to a mixture of isomeric ω-unsaturated oligoisobutylenes. α-Methyl-ω-phenololigoisobutylene is prepared by the Friedel—Crafts reaction between industrial unsaturated oligoisobutylene and phenol in the presence of SnCl4 at ?30°C; the reaction is quantitative between ?50 and ?30°C degradation takes place. © 1993 John Wiley & Sons, Inc. 相似文献
18.
Nlate S Nieto Y Blais JC Ruiz J Astruc D 《Chemistry (Weinheim an der Bergstrasse, Germany)》2002,8(1):171-176
Phenol tri- and nonaallyl dendrons (3 and 7, respectively) were functionalized at the focal position to give the new triallyl dendrons 4 and 6 and the nonaallyl dendrons 11 and 13 that contain a iodoalkyl or a bromobenzyl termini. All these dendrons were used for the [FeCp]+-induced hexafunctionalization of hexamethylbenzene in [FeCp(eta6-C6Me6)][PF6] (1) under mild conditions in the presence of KOH. These reactions directly yielded the 18-allyl and 54-allyl dendrimers 9, 10, and 14 with a [FeCp(eta6-arene)]+ unit located at the dendrimer core. Cyclic voltammetry studies were recorded in THF and DMF with these metallodendrimers and compared with those of analogous dendrimers or complexes of smaller size that contain a [FeCp(eta6-arene)]+ unit at the core. The decreased rate of heterogeneous electron transfer when the dendritic size increases first disclosed by Diederich and Gross is confirmed. The variation of the redox potential of the Fe(II/I) redox system with increasing dendritic size is negligible even in a solvent of high dielectric constant such as DMF. This trend is attributed to fact that the involved "redox" orbital is buried on the metal center, well protected by the shell of alkyl chains (electron-reservoir nature), unlike in ferrocene. The chemical irreversibility increases in THF as the dendrimer size increases, due to more facile ligand substitution with THF at the 19-electron level when the chain bulk increases. 相似文献
19.
The new complex [Pd[t-Bu2PCH2N(CH2Ph)CH2P t-Bu2](OAc)2] is a very efficient catalyst for the Sonogashira cross-coupling reaction of aryl halides with acetylenes at room temperature, without co-catalyst. 相似文献
20.
Vendeuvre C Bertoncini F Thiébaut D Martin M Hennion MC 《Journal of separation science》2005,28(11):1129-1136
Modeling the retention in comprehensive two-dimensional gas chromatography (GC x GC) was achieved using retention indices obtained in conventional GC. Predicted results were compared with experimental data obtained in the two-dimensional separation of a synthetic hydrocarbon mixture. This proved to be helpful in optimizing the operating conditions of GC x GC separation of a complex petroleum sample and in identifying chemical families. 相似文献