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991.
Rafael Germano Santana Derisvaldo Rosa Paiva Roberto da Silva Gomes Adriana Karla C. A. Reis 《Magnetic resonance in chemistry : MRC》2013,51(5):316-319
The complete assignment of the 1H and 13C NMR spectra of various 2‐acetamido‐3‐mercapto‐3‐methyl‐N‐aryl‐butanamides and 2‐acetamide‐3‐methyl‐3‐nitrososulfanyl‐N‐aryl‐butanamides with p‐methoxy, o‐chloro and m‐chloro substituents is reported. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
992.
Eliézer Fernando de Oliveira Alexandre Camilo‐Jr Luiz Carlos da Silva‐Filho Francisco Carlos Lavarda 《Journal of Polymer Science.Polymer Physics》2013,51(10):842-846
The widespread use of poly(3‐hexylthiophene) (P3HT) in the active layers of organic solar cells indicates that it possesses chemical stability and solubility suitable for such an application. However, it would be desirable to have a material that can maintain these properties but with a smaller bandgap, which would lead to more efficient energy harvesting of the solar spectrum. Fifteen P3HT derivatives were studied using the Density Functional Theory. The conclusion is that it is possible to obtain compounds with significantly smaller bandgaps and with solubility and stability similar to that of P3HT, mostly through the binding of oxygen atoms or conjugated organic groups to the thiophenic ring. © 2013 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys., 2013 相似文献
993.
Colnaghi Simionato AV da Silva DS Lambais MR Carrilho E 《Journal of mass spectrometry : JMS》2007,42(4):490-496
Xylella fastidiosa (X.f.) is a plant pathogen with high levels of genomic similarity to Xanthomonas campestris pv. campestris (X.c.c.). It has been shown that X. fastidiosa synthesizes a putative diffusible signal factor (X.f.-DSF) that activates regulation of pathogenicity factor (rpf) genes in a X.c.c. reporter system, which might be involved in the regulation of pathogenesis associated genes as in X.c.c., as well as in quorum-sensing. The nature of the X.f.-DSF is not known, whereas the X.c.c.-DSF has been identified as cis-11-methyl-2-dodecenoic acid. In this work, the chemical nature of a putative X.f.-DSF molecule, able to restore endoglucanase activity in a X.c.c. rpfF mutant, was investigated as if it was a fatty acid derivative. Bioassays with X.c.c. reporter bacterium and X.f. culture extracts, based on endoglucanase restoration activity, were also carried out in order to confirm the DSFs molecules similarities. For this reason, a gas chromatography-mass spectrometry method was developed with standard fatty acids methyl esters mixtures. The retention time, as well as the fragmentation patterns, of each standard was used to identify the DSF molecule synthesized by X.f. in the culture medium. Typical ester fragmentation patterns (the derivatized analyte) were observed, such as: McLafferty rearrangement and migration of the Hdelta followed by 1,4-hydrogen shift and cleavage of the bond Cbeta-Cgamma, confirming the nature of this molecule. This confirmation was corroborated by the common peaks in both spectra. Besides, the observed retention time reinforces our conclusion since it corresponds to a methyl ester with 15 carbons. Since the X.f.-DSF molecule was tentatively identified as 12-methyl-tetradecanoic acid (by mass spectra library comparison), this standard compound was also analyzed, strongly suggesting that this is the identification of such a molecule. To our knowledge, this is the first time a DSF produced by X.f. has been characterized. 相似文献
994.
Santos RC Bernardes CE Diogo HP Piedade MF Canongia Lopes JN Minas da Piedade ME 《The journal of physical chemistry. A》2006,110(6):2299-2307
The energetics of the thermal dimerization of acenaphthylene to give Z- or E-heptacyclene was investigated. The standard molar enthalpy of the formation of monoclinic Z- and E-heptacyclene isomers at 298.15 K was determined as Delta(f)H(m)o (E-C24H16, cr) = 269.3 +/- 5.6 kJ x mol(-1) and Delta(f)H(m)o (Z-C24H16, cr) = 317.7 +/- 5.6 kJ x mol(-1), respectively, by microcombustion calorimetry. The corresponding enthalpies of sublimation, Delta(sub)H(m)o (E-C24H16) = (149.0 +/- 3.1) kJ x mol(-1) and Delta(sub)H(m)o (Z-C24H16) = (128.5 +/- 2.3) kJ x mol(-1) were also obtained by Knudsen effusion and Calvet-drop microcalorimetry methods, leading to Delta(f)H(m)o (E-C24H16, g) = (418.3 +/- 6.4) kJ x mol(-1) and Delta(f)H(m)o (Z-C24H16, g) = (446.2 +/- 6.1) kJ x mol(-1), respectively. These results, in conjunction with the reported enthalpies of formation of solid and gaseous acenaphthylene, and the entropies of acenaphthylene and both hepatcyclene isomers obtained by the B3LYP/6-31G(d,p) method led to the conclusion that at 298.15 K the thermal dimerization of acenaphthylene is considerably exothermic and exergonic in the solid and gaseous states (although more favorable when the E isomer is the product), suggesting that the nonobservation of the reaction under these conditions is of kinetic nature. A full determination of the molecular and crystal structure of the E dimer by X-ray diffraction is reported for the first time. Finally, molecular dynamics computer simulations on acenaphthylene and the heptacyclene solids were carried out and the results discussed in light of the corresponding structural and Delta(sub)H(m)o data experimentally obtained. 相似文献
995.
Natalya V. Likhanova Rafael Martínez‐Palou M. Aurora Veloz Diana J. Matías Victor E. Reyes‐Cruz Herbert Höpfl Octavio Olivares 《Journal of heterocyclic chemistry》2007,44(1):145-153
996.
Anthony J. Burke Elisabete da Palma Carreiro Nuno M.M. Moura Ana Isabel Rodrigues 《Journal of organometallic chemistry》2007,692(22):4863-4874
In our quest to find new ligands for highly stereoselective reactions, we tested a variety of chiral non-racemic pseudo-C2 symmetric bis-oxazolines derived from malonic acid containing an arylidene bridge unit (and appropriately termed Arylid-Box) in the catalytic asymmetric cyclopropanation (CAP) reaction of styrene and ethyl diazoacetate using between only 1-2 mol% of a Cu(I) pre-catalyst. Some very good e.e.s (up to 86%), were obtained. It was possible to isolate 10a′-[Cu(CH3CN)4]PF6 which existed as a bench stable solid that proved to be more efficient than the catalyst prepared in situ. Cu(I) pre-catalysts were used for the first time in the CAP reaction with the Isbut-Box ligands 13a and 13b and, although, the e.e.s were better for ligand 13a using these pre-catalysts, in the case of ligand 11b this was not the case. Spectroscopic studies (UV-Vis and 1H NMR) were carried out to gain an insight into the nature of the catalytic species at work so that the conditions could be optimised giving better results. Some theoretical studies were conducted to try to explain the better enantioselectivities obtained using Evans’ tert-Box-Cu(I) complex over our complex. 相似文献
997.
Anselmo Rodrigues Iberê L. Caldas Murilo S. Baptista Jos Roberto C. Piqueira 《Chaos, solitons, and fractals》2004,21(5):1271-1280
In this work we propose the use of a targeting method applied to chaotic systems in order to reach special trajectories that encode arbitrary sources of messages. One advantage of this procedure is to overcome dynamical constraints which impose limits in the amount of information that the chaotic trajectories can encode. Another advantage is the message decoding, practically instantaneous and independent of any special technique or algorithm. Furthermore, with this procedure, information can be transmitted with no errors due to bounded noise. 相似文献
998.
F. Raiola B. Burchard Zs. Fülöp Gy. Gyürky S. Zeng J. Cruz A. Di Leva B. Limata M. Fonseca H. Luis M. Aliotta H. W. Becker C. Broggini A. D'Onofrio L. Gialanella G. Imbriani A. P. Jesus M. Junker J. P. Ribeiro V. Roca C. Rolfs M. Romano E. Somorjai F. Strieder F. Terrasi 《The European Physical Journal A - Hadrons and Nuclei》2006,27(1):79-82
999.
We consider a cluster system in which each cluster is characterized by two parameters: an "order" i , following HortonStrahler rules, and a "mass" j following the usual additive rule. Denoting by c i,j ( t ) the concentration of clusters of order i and mass j at time t , we derive a coagulation-like ordinary differential system for the time dynamics of these clusters. Results about the existence and the behavior of solutions as t are obtained; in particular, we prove that c i,j ( t ) 0 and N i ( c ( t )) 0 as t , where the functional N i (·) measures the total amount of clusters of a given fixed order i . Exact and approximate equations for the time evolution of these functionals are derived. We also present numerical results that suggest the existence of self-similar solutions to these approximate equations and discuss their possible relevance for an interpretation of Horton's law of river numbers. 相似文献
1000.
We consider Farey series of rational numbers in terms of fractal sets labeled by the Hausdorff dimension with values defined in the interval 1<h<2 and associated with fractal curves. Our results come from the observation that the fractional quantum Hall effect-FQHE occurs in pairs of dual topological quantum numbers, the filling factors. These quantum numbers obey some properties of the Farey series and so we obtain that the universality classes of the quantum Hall transitions are classified in terms of h. The connection between Number Theory and Physics appears naturally in this context. 相似文献