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991.
Grzegorz Lewandowski 《Reaction Kinetics and Catalysis Letters》2002,77(2):325-334
The reaction rate at the initial period during the epoxidation of 2-methyl-2-pentene with tert-butyl hydroperoxide in the presence of Mo(CO)6 as catalyst varies linearly in the range of lower concentrations of olefin, hydroperoxide and catalyst. The reaction is losing the first order character in the region of higher concentrations due to the inhibition with the reaction products. This finds the confirmations in a discrepancy between the concentration and the instantaneous (temporal) reaction order. 相似文献
992.
Applications of the CSB (Common-Sense Builder) system for the logic-oriented and knowledge-assisted simulation of chemical
reaction courses are described. We present the possibility of using the CSB for two ways of reaction simulation, i.e., as
a multi-step process or as single step procedure. Results of the first simulation type are given to predict the course, and
to model reaction mechanism. The second one is capable of complex chemical transformations such as multi-component and cascade
reactions to generate structurally diverse products for combinatorial chemistry. In several experiments performed, we analyze
the capabilities and limitations of the CSB modules and controlling tools for the examination and selective generation of
solutions. 相似文献
993.
Piotr Przybylski Andrzej Katrusiak Grzegorz Wojciechowski 《Journal of Molecular Structure》2003,655(2):293-300
Crystals of the Schiff base derivative of gossypol with 3,6,9-trioxa-decylamine were examined using X-ray diffraction, FT-IR and CPMAS spectroscopy. The Schiff base crystallizes as a racemate in the space group C2/c with a=24.390(5), b=12.026(2), c=14.810(3) Å, β=102.78(3)°, and Z=4. The results of the FT-IR, and CPMAS study of the crystals are in agreement with the X-ray data. The FT-IR spectrum of the crystals shows that the OH groups at position 1,1′ and 6,6′ as well as the N16-H proton are involved in weak intermolecular and intramolecular hydrogen bonds, respectively. The FTIR and CP-MAS spectral behaviour is in agreement with the crystallographic results demonstrating the existence of the enamine-enamine tautomeric form of the Schiff base studied. 相似文献
994.
von Grotthuss M Koczyk G Pas J Wyrwicz LS Rychlewski L 《Combinatorial chemistry & high throughput screening》2004,7(8):757-761
Ligand.Info is a compilation of various publicly available databases of small molecules. The total size of the Meta-Database is over 1 million entries. The compound records contain calculated three-dimensional coordinates and sometimes information about biological activity. Some molecules have information about FDA drug approving status or about anti-HIV activity. Meta-Database can be downloaded from the http://Ligand.Info web page. The database can also be screened using a Java-based tool. The tool can interactively cluster sets of molecules on the user side and automatically download similar molecules from the server. The application requires the Java Runtime Environment 1.4 or higher, which can be automatically downloaded from Sun Microsystems or Apple Computer and installed during the first use of Ligand.Info on desktop systems, which support Java (Ms Windows, Mac OS, Solaris, and Linux). The Ligand.Info Meta-Database can be used for virtual high-throughput screening of new potential drugs. Presented examples showed that using a known antiviral drug as query the system was able to find others antiviral drugs and inhibitors. 相似文献
995.
996.
Janusz Chatłas Olga Impert Anna Katafias Przemysław Kita Grzegorz Wrzeszcz Jette Eriksen Ole Mønsted Andrew Mills 《Transition Metal Chemistry》2004,29(6):634-643
Oxidation of the macrocyclic Cr(III) complex cis-[Cr(cycb)(OH)2]+, where cycb=rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, by an excess of the hexacyanoferrate(III) in basic solution, slowly produces Cr(V) species. These species, detected using e.p.r. spectroscopy, are stable under ambient conditions for many hours, and the hyperfine structure of the e.p.r. spectrum is consistent with the interaction of the d-electron with four equivalent nitrogen nuclei. Electro-spray ionization mass spectrometry suggests a concomitant oxidation of the macrocyclic ligand, in which double bonds and double bonded oxygen atoms have been introduced. By comparison basic chromate(III) solutions are oxidized rapidly to chromate(VI) by hexacyanoferrate(III) without any detectable generation of stable Cr(V) intermediates.Kinetics of oxidation of the macrocyclic Cr(III) complex in alkaline solution has been studied under excess of the reductant. Rate determining formation of Cr(IV) by a second order process involving the Cr(III) and the Fe(III) reactants is seen. This reaction also involves a characteristic higher order than linear dependence on the hydroxide concentration. Reaction mechanisms for the processes, including oxidation of the coordinated macrocyclic ligand – under excess of the oxidant- are proposed. 相似文献
997.
Grzegorz Szczepaniak Matylda agodziska Sajjad Dadashi-Silab Adam Gorczyski Krzysztof Matyjaszewski 《Chemical science》2020,11(33):8809
ATRP (atom transfer radical polymerization) is one of the most robust reversible deactivation radical polymerization (RDRP) systems. However, the limited oxygen tolerance of conventional ATRP impedes its practical use in an ambient atmosphere. In this work, we developed a fully oxygen-tolerant PICAR (photoinduced initiators for continuous activator regeneration) ATRP process occurring in both water and organic solvents in an open reaction vessel. Continuous regeneration of the oxidized form of the copper catalyst with sodium pyruvate through UV excitation allowed the chemical removal of oxygen from the reaction mixture while maintaining a well-controlled polymerization of N-isopropylacrylamide (NIPAM) or methyl acrylate (MA) monomers. The polymerizations of NIPAM were conducted with 250 ppm (with respect to the monomer) or lower concentrations of CuBr2 and a tris[2-(dimethylamino)ethyl]amine ligand. The polymers were synthesized to nearly quantitative monomer conversions (>99%), high molecular weights (Mn > 270 000), and low dispersities (1.16 < Đ < 1.44) in less than 30 min under biologically relevant conditions. The reported method provided a well-controlled ATRP (Đ = 1.16) of MA in dimethyl sulfoxide despite oxygen diffusion from the atmosphere into the reaction system.A novel photoinduced ATRP system enabling a well-controlled polymerization in both aqueous and organic solvents in an ambient atmosphere. 相似文献
998.
A new, mild preparation of sulfonyl chlorides 总被引:1,自引:0,他引:1
Grzegorz Blotny 《Tetrahedron letters》2003,44(7):1499-1501
A new method was developed for the preparation of sulfonyl chlorides from sulfonic acids under neutral conditions using 2,4,6-trichloro-1,3,5-triazine as chlorinating agent. 相似文献
999.
We study discrepancy with arbitrary weights in the norm over the -dimensional unit cube. The exponent of discrepancy is defined as the smallest for which there exists a positive number such that for all and all there exist points with discrepancy at most . It is well known that . We improve the upper bound by showing that
This is done by using relations between discrepancy and integration in the average case setting with the Wiener sheet measure. Our proof is not constructive. The known constructive bound on the exponent is .
1000.
Grzegorz Myszkiewicz W Leo Meerts Christian Ratzer Michael Schmitt 《Chemphyschem》2005,6(10):2129-2136
The rotationally resolved S1<--S0 electronic origins of several deuterated resorcinol rotamers cooled in a molecular beam have been recorded. An automated assignment of the observed spectra has been performed using a genetic algorithm approach with an asymmetric rotor Hamiltonian. The structures of resorcinol A and resorcinol B were derived from the rotational constants of twenty deuterated species for both electronic states. The lifetimes of different resorcinol isotopomers in the S1 state are also reported. As is the case for phenol, these lifetimes mainly depend on the position of deuteration. A nearly perfect additivity of the zero-point energies after successive deuterations in resorcinol rotamers has been discovered and subsequently used in the full assignment of the previously reported low-resolution spectra of deuterated resorcinol A. An analogous spectrum is also predicted for the resorcinol B rotamer. 相似文献