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61.
The topological analysis of grids of data is used for determination of surfaces or volumes around maxima. The volumes are then related to chemical information such as atoms or bonds, and can be used for integration of local properties such as electronic population. The problem of global connectivity is reversed into the question of local connectivity yielding a linear scaling partition algorithm. Two packages are developed for a very fast analysis and partition of 2D or 3D grids of data, applications being made to C2H2, C2H4, C6H6, H2CO, and H2CS molecules using the Atoms in Molecule (AIM) or Electron Localization Function (ELF). 相似文献
62.
An unusual heterodiene, an indolothiono quinone, undergoes cycloaddition with a glycal to form an indole-N-glycoside. A novel dimer of the indolothionoquinone is assigned its structure on the basis of a match between its predicted and observed IR spectrum. 相似文献
63.
Microwave heating methods have been combined with the use of solid-supported catalysts to produce small solution-phase libraries of medicinally-relevant compounds. Palladium supported on charcoal (Pd/C) has been used to produce libraries of pyrazole compounds for screening in COX II studies via Suzuki cross coupling reactions, while the same catalyst has been used also to produce styryl-based nAChR compounds using analogous chemistry. Although the reaction substrates are very different (aryl vs. vinyl), this catalyst system provided consistently good and reliable results. The use of a polystyrene-supported Ru catalyst for ring-closing metathesis (RCM) reactions was also evaluated to prepare benzolactam structures for evaluation as factor Xa inhibitors. 相似文献
64.
Novel polyesteramide-based di- and triblock copolymers: From thermo-mechanical properties to hydrolytic degradation 总被引:1,自引:0,他引:1
Gaëlle Deshayes Cécile Delcourt Ingrid Verbruggen Lise Trouillet-Fonti Franck Touraud Etienne Fleury Philippe Degée Mathias Destarac Rudolph Willem Philippe Dubois 《European Polymer Journal》2011,(1):98-110
Two types of biodegradable poly(ε-caprolactone (CLo))-co-poly(ε-caprolactam (CLa)) copolymers were prepared by catalyzed hydrolytic ring-opening polymerization. For the first type of materials, the respective cyclic comonomers were added simultaneously in the reaction medium leading to the formation of copolymers having a random distribution of co-units within the polyesteramide sequence, as evidenced by 1H and 13C NMR. For the second type of copolymers, the cyclic comonomers were added sequentially in the reaction medium yielding diblock polyesteramides, again evidenced by NMR. The thermal and thermo-mechanical properties of the copolymers were investigated by DSC and DMA and correlated with the copolymer topology and composition. The copolymers were characterized by a storage modulus and α transition temperature intermediate to the modulus and Tg of the corresponding homopolymers. The chemical composition and molecular weight of the copolymers proved to have only a limited effect on the thermo-mechanical properties of the materials. The hydrolytic degradation of random copolymers was studied in a phosphate buffer at 60 °C and discussed in terms of chemical composition and molecular weight of the copolymers. 相似文献
65.
Franck Tessier François Cheviré Odile Merdrignac-Conanec Michel Bouchard 《Journal of solid state chemistry》2008,181(5):1204-1212
Several approaches have been investigated to prepare fluorite-type compositions within the (1−x) CeO2-xYO1.5 system. The optical properties of the resulting modified-ceria materials have been characterized in order to evaluate their potential abilities as inorganic UV absorbers. Diffuse reflectance analyses reveal a strong optical absorption between 390 and 400 nm for all substituted compositions and the spectral selectivities are estimated suitable for the targeted application. Additionally, time resolved microwave conductivity (TRMC) and phenol photodegradation analyses do not indicate any photocalatytic activity for these compositions. Aqueous colloidal suspensions of the Ce0.7Y0.3O1.85 UV absorber have been carried out. 相似文献
66.
An iterative resolution method for inverse Cauchy problems is presented. The successive iterations satisfy the equilibrium equations exactly. Numerical simulations prove the accuracy of the method and its ability to solve Cauchy problems when the domain boundary is not regular. To cite this article: A. Cimetière et al., C. R. Mecanique 333 (2005). 相似文献
67.
We have prepared an l-tyrosine derivative bearing a d-threo ketose moiety by a convenient chemoenzymatic route. This compound is of potential interest for developing stereospecific assays for enzymes catalyzing C-C bond cleavage such as transketolase. We showed in vitro by analytical studies (LC/MS and 31P NMR) that this compound can release l-tyrosine in the presence of wild type TK extract and bovine serum albumin. This assay is the first step towards a mutant TK selection test that could be developed for yeast cells auxotrophic for l-tyrosine. 相似文献
68.
Philippe Franck Beáta Dajka-Halász Katrien Monsieurs Bert U.W. Maes 《Tetrahedron》2008,64(26):6030-6037
Pd-catalyzed cyclodehydrohalogenation involving oxidative addition of aromatic C-Br or activated azaheteroaromatic C-Cl bonds and C(sp2)-H activation have been investigated at high reaction temperatures (180-200 °C). This allowed the fast (10-30 min) synthesis of a variety of azaheteroaromatic ring systems (dibenzo[f,h]phthalazine, dibenzo[f,h]cinnoline, benzofuro[2,3-d]pyridazine, 5H-pyridazino[4,5-b]indole, 7H-indolo[2,3-c]quinoline and 5H-δ-carboline) in moderate to good yields. 相似文献
69.
Cláudia M. Morais Valérie Montouillout Michael Deschamps Dinu Iuga Franck Fayon Filipe A. A. Paz João Rocha Christian Fernandez Dominique Massiot 《Magnetic resonance in chemistry : MRC》2009,47(11):942-947
From one‐ to two‐ and three‐dimensional MAS NMR solid‐state experiments involving 31P and 27Al, we show that the structure of microporous alumino‐phosphate AlPO4‐40 contains at least four times more sites than expected, and we attribute two types of AlIV sites. The newly described 27Al‐31P MQ‐HMQC opens new possibilities of describing details of three‐dimensional bounded networks. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
70.