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101.
102.
[reaction: see text] The dipolarophilic reactivity of enantiopure (Z)-3-p-tolylsulfinylacrylonitriles (1) has been evaluated with diazoalkanes. 3-Cyanopyrazoles are obtained when R = H, but with R = alkyl (Bn, n-Bu, and t-Bu) only one cycloadduct (4 or 5) is formed in high yield under mild conditions, therefore evidencing a complete control of the regioselectivity and the endo/exo and pi-facial selectivities. These reactions are a new straightforward entry to the synthesis of pyrazolines and related structures and reveal the excellent dipolarophilic features of (Z)-sulfinylacrylonitriles. 相似文献
103.
Melo A Puga AT Gentil F Brito N Alves AP Ramos MJ 《Journal of chemical information and computer sciences》2000,40(3):559-566
Molecular dynamics is a well-known technique very much used in the study of biomolecular systems. The trajectory files produced by molecular dynamics simulations are extensive, and the classical lossless algorithms give poor efficiencies in their compression. In this work, a new specific algorithm, named byte structure variable length coding (BS-VLC), is introduced. Trajectory files, obtained by molecular dynamics applied to trypsin and a trypsin:pancreatic trypsin inhibitor complex, were compressed using four classical lossless algorithms (Huffman, adaptive Huffman, LZW, and LZ77) as well as the BS-VLC algorithm. The results obtained show that BS-VLC nearly triplicates the compression efficiency of the best classical lossless algorithm, preserving a near lossless behavior. Compression efficiencies close to 50% can be obtained with a high degree of precision, and the maximum efficiency possible (75%), within this algorithm, can be performed with good precision. 相似文献
104.
Acoustic performance in ultrasonic transmitters can be improved by means of a suitable electrical driving response and matching/tuning networks. It is important to predict this electrical response, but doing so is not easy because it departs notably from the nominal pattern with the loading probes. In practice, the analysis of HV pulser spikes in NDE applications requires fairly complex models in the transient regime and, in addition, non-linear problems could arise, especially in the case of tuned transmitters. In this paper, the most relevant influences of loading characteristics of NDT ultrasonic probes on the pulser electrical driving responses are evaluated in time and frequency domains. Conventional pulse generators and typical NDE pulsers are considered. Driving responses are analysed across commercial ultrasonic probes and, alternatively, across similar purely electrical loads. Distinct influences on pulser responses from electrical and motional sections of the probes are identified. All these aspects are studied on the basis of experimental and computer results. 相似文献
105.
Joana Lia Ferreira Maria João Melo Ana Maria Ramos 《Polymer Degradation and Stability》2010,95(4):453-461
The photochemistry of poly(vinyl acetate), PVAc, homopolymer, of PVAc mixtures with selected pigments and fillers, and of accurate historic reproductions based on the colours prepared by Portuguese artist Joaquim Rodrigo and on those supplied by the company A Favrel was studied. The systems, applied as films, were irradiated at λ ≥ 300 nm and the changes followed by size exclusion chromatography, infrared spectroscopy, and colorimetry.PVAc as homopolymer or as an emulsion paint proved to be very stable to light, and after 5000 h of irradiation no gel fraction was observed. ΦR (λirr = 313 nm) for chain scission for PVAc was determined to be 7 × 10−8. This value indicates that the mechanism/s operating when irradiating at λ ≥ 300 nm are different from those previously published with irradiation involving 254 nm. No side-group scission was observed, and main chain scission is the foremost photodegradation mechanism. Also, the metal ions present in the pigments do not affect the photochemical stability of the polymer. 相似文献
106.
A system of reaction–diffusion equations which governs the propagation of an ozone decomposition laminar flame in Lagrangian co-ordinates is analysed by means of compact operators and modified equation methods. It is shown that the use of fourth-order accurate compact operators yields very accurate solutions if sufficient numbers of grid points are located at the flame front, where very steep gradients of temperature and species concentrations exist. Modified equation methods are shown to impose a restriction on the time step under certain conditions. The solutions obtained by means of compact operators and modified equation methods are compared with solutions obtained by other methods; good agreement is obtained. 相似文献
107.
108.
Juliana Marques Ramos Thiago Martucci Artur Wilson Carbonari Messias de Souza Costa Rajendra Narain Saxena Reiner Vianden 《Hyperfine Interactions》2013,221(1-3):129-136
Electric quadrupole interactions were studied in pure and Mn-doped powder samples and thin films of SnO2 using perturbed γγ angular correlation spectroscopy (PAC). The powder samples were prepared by Sol gel method and the thin film were prepared on the Si (100) substrate by sputtering technique using Sn in the oxygen atmosphere. The samples were characterized by x-ray diffraction, energy dispersive spectroscopy and scanning electron microscopy. The thickness of the film was 100 nm. The average particle size of the SnO2 powder samples was determined to be smaller than 60 nm. The radioactive 111In and 181Hf tracers were introduced in the powder samples during the sol gel chemical process. Radioactive 111In was implanted on the SnO2 thin films using the University of Bonn ion implanter (BONIS). PAC measurements were carried out in a four BaF2 detector spectrometer in the temperature range of 77–973 K for samples annealed at different temperatures. The PAC results for both nuclear probes show the presence of two electric quadrupole interactions. The major fractions in both cases correspond to the substitutional sites in the rutile phase of SnO2. The results are compared with previous PAC measurements. 相似文献
109.
Brbara L. Almeida Joanna M. Ramos Otvio Versiani Marta Sousa Claudio Alberto Tllez Soto Ana Lúcia Ramalho Mercê Antnio Slvio Mangrich Judith Felcman 《Polyhedron》2008,27(18):3662-3668
A new complex of Cu(II) of stoichiometry [Cu(PCr)(H2O)] was prepared from aqueous solution at pH 6. Its synthesis, characterization, thermogravimetric, vibrational spectroscopy, and electron paramagnetic resonance analyses were described and suggest that phosphocreatine (PCr) in solid state is acting as a tridentate ligand (the nitrogen atom of the guanidine group and the oxygen atoms of the phosphate group and the carboxylate group being the donor atoms). The fourth position is occupied by a water molecule. These results were confirmed through computational calculations (DFT/B3LYP:6-311G theoretical procedure). The tetra coordination of Cu(II) arranged in a quadratic planar geometry was found to be more stable in the DFT calculations. The calculated vibrational spectrum agrees well with the FT-IR experimental spectrum. 相似文献