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61.
The conformational space of (4)C(1) alpha- and beta-d-glucuronic acid was scanned by HF/3-21G(p) calculations followed by optimization of the 15 most stable structures for each, using the B3LYP density functional theory method in conjunction with a diffuse polarized valence triple-zeta basis set. We found a general preference of the alpha anomers in the isolated molecules in agreement with the large endo-anomeric hyperconjugation effects in these structures. From the other intramolecular interactions (exo-anomeric hyperconjugation, hydrogen-bonding, dipole-dipole, and steric interactions), the effect of the hydrogen bonding is the most pronounced and plays a major role in determining the stability order within the alpha and beta series. The most stable conformer of both alpha and beta (4)C(1) d-glucuronic acid is the structure with the maximum number (5) of intramolecular hydrogen bonds. Introduction of solvent (water) effects by the SCI-PCM model resulted in two characteristic changes of the energetic properties: the gas-phase stability order changed considerably, and the energy range of the 15 most stable conformers decreased from 30 to 15 kJ/mol. The geometrical parameters reflect well the superimposed effects of hyperconjugation and hydrogen-bonding interactions. Most characteristics are the variations of the C-O bond distances (within a range of 0.04 A) upon the combined intramolecular effects. 相似文献
62.
Manuel Urbano Cuadrado Gonzalo Cerruela García Irene Luque Ruiz Miguel Ángel Gómez-Nieto 《Journal of mathematical chemistry》2006,40(1):15-27
A method for the treatment of long-dimensional chemical data arrays is presented in this work with the aim of maximising classification models. The method is based on the construction of fingerprints and the subsequent generation of a similarity matrix. The similarity calculation has been modified through a scaling process to take into account different significance shown by the variables. The method was applied to spectral measurements of wines and several aspects were studied, namely: threshold considered in the construction of fingerprints and patterns, weighting factor used for scaling, normalisation method, etc. The application of both Principal Components Analysis and Soft-Independent Modelling of Class Analogies to the similarity matrices gave better classifications of the information than those obtained using original data. 相似文献
63.
Fenyvesi Éva Nagai Tsuneji Antal Balázs Zsadon Béla Szejtli József 《Journal of inclusion phenomena and macrocyclic chemistry》1984,2(3-4):645-654
Cyclodextrin polymer was compared to other well known disintegrants concerning the swelling properties /water uptake, moisture uptake, hydration capacity, sedimentation volume in water/. Its high disintegrating effect was proved in directly compressed tablets as well as in tablets made by wet granulation. A remarkable improvement in tablet properties was observed. Not only the disintegration of tablets and the dissolution of the drug was accelerated but also the hardness increased when CDP was used as disintegrant. 相似文献
64.
V. M. Leovac E. Z. Ivegeš K. Mészáros Szécsényi K. Tomor G. Pokol S. Gal 《Journal of Thermal Analysis and Calorimetry》1997,50(3):431-440
Solvate complexes of UO 2 2+ andN(1), N(4)-bis(salicylidene)-S-methylisothiosemicarbazone, (H2Me-L1), of general formula [UO2(Me-L1)S] (S= H2O, MeOH, EtOH, Py, DMF and DMSO) were synthesized. The methanolic UO 2 2+ ” adducts of N(1)-benzoylisopropylidene-N(4)-salicylidene-S-alkylisothiosemicarbazone, (H2R-L2,R=Me, Prn) of general formula [UO2(R-L2)· MeOH], were also prepared. Thermal decomposition of the complexes was investigated in air and argon. The complexes decompose to α-U3O8 in air, while in argon the decomposition is not completed up to 1000 K. The temperature and the mechanism of decomposition of the complexes are a function of the solvent belonging to the inner coordination sphere. 相似文献
65.
A. F. Rukasov S. P. Épshtein V. P. Tashchi Yu. A. Baskakov Yu. G. Putsykin 《Chemistry of Heterocyclic Compounds》1984,20(3):323-325
The corresponding 4-(O-carbamoylhydroxyamino)imidazolidin-2-ones were obtained by cyclization of O,N-dicarbamoyl derivatives of N-(3-oximino-2-methyl-2-butyl)- and N-(1-oximino-2-cyclohexyl)methylamines in alkaline media. It was shown that the carbamoylation of 1-methyl-4,5-tetramethylene-3-(3,4-dichlorophenyl)-4-hydroxy-aminoimidazolidin-2-one gives, respectively, an O- or N-carbamoyl derivative, depending on whether it is carried out in alkaline or neutral solutions.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, pp. 399–401, March, 1984. 相似文献
66.
J. Podeva P. pa
ek A. Sikora A. F. Podol'Skii 《Journal of polymer science. Part A, Polymer chemistry》1984,22(11):3343-3350
An initiation system of the anionic polymerization, intended for the syntheses of homopolymers and block copolymers with narrow molar mass distribution, was tested with styrene and isoprene. The actual initiating species, viz., the oligomeric α-methylstyryl anion, originates by the reaction of n-butyllithium with α-methylstyrene in a benzene/diethyl ether 1:1 (v:v) solvent mixture at room temperature. The homopolymers and two-block copolymers of styrene and isoprene, prepared by using this system, were characterized by light scattering, membrance osmometry, GPC, and 1H NMR spectroscopy. By using the suggested initiation system, it is possible to synthesize well-defined homopolymers and block copolymers with low polydispersity (as judged by the shape of the GPC peaks and by the values of the polydispersity index), especially in a molar mass region between 4 × 104 and 1.5 × 105 g/mol. Above the upper limit of this interval, an appropriate decrease of the diethyl ether/benzene volume ratio is recommended, though the polymerization time must then be prolonged. 相似文献
67.
S. Mlinkó I. Gács K. Payer J. Ottinger E. Dobis 《Journal of Radioanalytical and Nuclear Chemistry》1977,35(2):321-331
In this paper an automatic apparatus designed for the radioactivity measurement of14C-labelled organic compounds in the gaseous phase is described. The labelled organic compounds are combusted in a mixture
of argon and oxygen. After combustion the oxygen content of the gas is eliminated by passing it through a copper packing.
The water and heteroelements present are also removed and the radioactive carbon dioxide gas is swept by argon carrier gas
into a piston-type counter tube. In the counter tube the piston forming a dividing wall moves forward in accordance with the
rate of combustion and sweeping, and thus sucks the gases leaving the combustion tube into the effective tube volume. The
anode wire is carried by a reel located in the piston and a spring device ensures its stretched state. At the end of the sweeping
period methane is fed into the counter tube and the activity of the argon—methane—carbon dioxide mixture is measured in the
limited proportional region. Manual and automatic operation is possible. The piston-type counter tube provides possibility
for strandardization by means of extrapolation and for measurement of absolute activities. 相似文献
68.
Horváth Györgyi Szabó László Gy. Lemberkovics Éva Botz Lajos Kocsis Béla 《平面色谱法杂志一现代薄层色谱法》2004,17(4):300-304
JPC – Journal of Planar Chromatography – Modern TLC - The chemical composition of the oils of four thyme (Lamiaceae) chemotypes (Thymus vulgaris L., Thymus serpyllum L., Thymus x... 相似文献
69.
V. V. Dovlatyan K. A. Éliazyan V. A. Pivazyan 《Chemistry of Heterocyclic Compounds》1997,33(12):1438-1440
Reaction of 2-N-potassiocyanamino-4,6-bisisopropyl(dimethylamino)-sym-triazines with acid 1,2,2,2-tetrachloroethylamides leads to the formation of 2-N-cyano-N-(1-acylamino-2,2,2-trichloroethyl)amino-4,6-bisisopropyl(dimethylamino)-sym-triazines. Reaction with 1-hydroxy(methoxy)-2,2,2-trichloroethylamides of chloroacetic acid leads to 2-(2-imino-4-oxooxazolidin-1-yl)-4,6-bis(dimethylamino)-sym-triazine and its 1-methoxy-2,2,2-trichloroethyl derivative substituted at the position 3 of the oxazolidine ring. 相似文献
70.
Gonzalo Cerruela García Irene Luque Ruiz Miguel Ángel Gómez-Nieto 《Journal of mathematical chemistry》2006,40(3):213-231
In this paper, we propose a new method for clustering of chemical databases based on the representation of measurements of structural similarity onto multidimensional spaces. The proposed method permits the tuning of the clustering process through the selection of the dimension of the projection space, the normal vectors and the sensibility of the projection process. The structural similarity of each element regarding to the database elements is projected onto the defined spaces generating clusters that represent the characteristics and diversity of the database and whose size and characteristics can be easily adjusted. 相似文献