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71.
Manuel Alberto Flores‐Hidalgo Daniel Glossman‐Mitnik D. H. Galvan Diana Barraza‐Jimenez 《中国化学会会志》2013,60(8):1082-1091
Density Functional Theory employing hybrid and M06 functionals in combination with three different basis sets is used to calculate the ground state of a cage like (ZnO)12 nanocluster which has been consistently reported as the more stable cluster for its particular size. B3LYP and B3PW91 hybrid functionals combined with 6‐31+G*, Lanl2dz and SDD basis sets are employed to treat the ZnO molecular system. Alternatively, three M06 functionals in combination with three basis sets are employed in the nanostructure calculations. Results obtained by treating ZnO sodalite cage nanocluster with M06 functionals demonstrated comparable quality to results obtained with hybrid functionals. Within this study, efficient theoretical DFT methods with the widely known hybrid and the recently created M06 meta‐hybrid functionals are employed to study nanostructured ZnO. Our resulting parameters provide a fresh approach performance wise on the different theoretical methods to treat transition metal nanostructures, particularly, ZnO nanoclusters geometry and electronic structure. 相似文献
72.
Alex F. C. Flores Juliana L. Malavolta Leandro M. Frigo Morgana Doneda Darlene C. Flores 《合成通讯》2013,43(10):1198-1204
We develop an efficient method to synthesize novel propionyl-spaced bisheterocyclic compounds. It entails cyclocondensation of 3-(5-trifluoromethyl-1H-pyrazol-3-yl)propanoyl hydrazide obtained from levulinic acid, with 1,1,1-trifluoro-4-methoxy-3-alken-2-ones proceeding regiospecifically to 1-[(5-trifluoromethyl-5-hydroxy-3-substituted-4,5-dihydro-1H-pyrazol-1-yl)-3-(5-trifluoromethyl-1H-pyrazol-3-yl)propan-1-one derivatives. 相似文献
73.
Alex F. C. Flores Luciana A. Piovesan Alynne A. Souto Mariano A. Pereira Marcos A. P. Martins Tatiane L. Balliano 《合成通讯》2013,43(17):2326-2336
Two series of 5-trichloromethylisoxazoles were synthesized from the cyclocondensation of 1,1,1-trichloro-4-methoxy-3-alken-2-ones [Cl3CC(O)C(R2) = C(R1)OMe, where R1 = H, Me, Et, Pr, iso-Pr, cyclo-Pr, Bu, terc-Bu, CH2Br, CHBr2, CH(Me)SMe, (CH2)2Ph, and Ph, and R2 = H; R1 = H and R2 = Me and Et; R1 and R2 = -(CH2)4- and -(CH2)5-; and R1 = Et and Ph and R2 = Me] with hydroxylamine hydrochloride through a rapid one-pot reaction in water. The 5-trichloromethyl-4,5-dihydroisoxazoles were aromatized by reaction with concentrated sulfuric acid to obtain the respective 5-trichloromethylisoxazoles. Their structures were confirmed by elemental analysis, 1H/13C nuclear magnetic resonance, and electron impact mass spectroscopy. Crystal structure analysis for 5-triclhoromethyl-5-hydroxy-3-propyl-4,5-dihydroisoxazole (2d) and 5-trichloromethyl-5-hydroxy-3,4-hexamethylene-4,5-dihydroisoxazole (2o) is presented. The antimicrobial activities of the 5-trichloromethyl-4,5-dihydroisoxazole derivatives were examined using the standard twofold dilution method against Gram-positive bacteria (Staphylococcus aureus), Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa), and yeasts (Candida spp. and Cryptococcus neoformans). All of the tested 5-trichloromethyldihydroisoxazoles exhibited antibacterial and antifungal activities at the tested concentrations. Supplemental materials are available for this article. Go to the publisher's online edition of Synthetic Communications® to view the free supplemental file. 相似文献
74.
Manoel Carneiro Oliveira‐Junior Aldaíza Salomão Monteiro Ernesto César Pinto Leal‐Junior Egberto Munin Rodrigo Aléxis Lazo Osório Wellington Ribeiro Rodolfo Paula Vieira 《Photochemistry and photobiology》2013,89(1):173-178
This study investigated the effects of low‐level laser therapy (LLLT) in the liver function, structure and inflammation in a experimental model of carbon tetrachloride (CCl4)‐induced liver cirrhosis. Wistar rats were divided into Control, LLLT, CCl4 and CCl4+LLLT groups. CCl4 groups received CCl4 (0.4 g kg?1; i.p.), three times a week, for 12 weeks. A 830 nm LLLT was performed with a continuous wave, 35 mW, 2.5 J cm?2 per point, applied to four points of the liver (right and left upper and lower extremities, in the four lobes of the liver) for 2 weeks. Liver structure and inflammation (cirrhotic areas, collagen deposition, inflammation, density of Kupffer and hepatic stellate cells) and function (aspartate aminotransferase, alkaline phosphatase, gamma glutamyltransferase, lactate dehydrogenase, total proteins and globulins) were evaluated. LLLT significantly reduced CCl4‐increased aspartate aminotransferase (P < 0.001), alkaline phosphatase (P < 0.001), gamma‐glutamyl transferase (P < 0.001) and lactate dehydrogenase (P < 0.01) activity, as well as total proteins (P < 0.05) and globulins (P < 0.01). LLLT also reduced the number of cirrhotic areas, the collagen accumulation and the hepatic inflammatory infiltrate. Of note, LLLT reduced CCl4‐increased number of Kupffer cells (P < 0.05) and hepatic stellate cells (P < 0.05). We conclude that LLLT presents beneficial effects on liver function and structure in an experimental model of CCl4‐induced cirrhosis. 相似文献
75.
Ground state solution for differential equations with left and right fractional derivatives
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César Torres 《Mathematical Methods in the Applied Sciences》2015,38(18):5063-5073
In this work, we study the existence of positive solutions for a class of fractional differential equation given by (1) where . Using the mountain pass theorem and comparison argument, we prove that (1) at least has one nontrivial solution. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
76.
Eric Iván Sánchez‐Flores Rodrigo Chávez‐Calvillo Todd A. Keith Gabriel Cuevas Tomás Rocha‐Rinza Fernando Cortés‐Guzmán 《Journal of computational chemistry》2014,35(10):820-828
The topological analysis of the electron density for electronic excited states under the formalism of the quantum theory of atoms in molecules using time‐dependent density functional theory (TDDFT) is presented. Relaxed electron densities for electronic excited states are computed by solving a Z‐vector equation which is obtained by means of the Sternheimer interchange method. This is in contrast to previous work in which the electron density for excited states is obtained using DFT instead of TDDFT, that is, through the imposition of molecular occupancies in accordance with the electron configuration of the excited state under consideration. Once the electron density of the excited state is computed, its topological characterization and the properties of the atoms in molecules are obtained in the same manner that for the ground state. The analysis of the low‐lying singlet and triplet vertical excitations of CO and C6H6 are used as representative examples of the application of this methodology. Altogether, it is shown how this procedure provides insights on the changes of the electron density following photoexcitation and it is our hope that it will be useful in the study of different photophysical and photochemical processes. © 2014 Wiley Periodicals, Inc. 相似文献
77.
The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion
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READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out. © 2014 Wiley Periodicals, Inc. 相似文献
78.
Rodrigues Ana Luísa Marques Rosa Dias Maria Isabel Prudêncio Maria Isabel Russo Dulce Diniz Mariana Martins Andrea Neves César Kasztovszky Zsolt Harsányi Ildiko Szilágyi Veronika Kovács Imre Szőkefalvi-Nagy Zoltán 《Journal of Radioanalytical and Nuclear Chemistry》2022,331(9):3887-3903
Journal of Radioanalytical and Nuclear Chemistry - A contribution to the discussion about Vila Nova de São Pedro (VNSP) as a production centre of symbolic lithic artefacts, the origin of raw... 相似文献
79.
César Ruiz-Zambrana Rajeev K. Dubey Macarena Poyatos Prof. Aurelio Mateo-Alonso Prof. Eduardo Peris 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(44):e202201384
A series of rhodium and iridium complexes with a N-heterocyclic carbene (NHC) ligand decorated with a perylene-diimide-pyrene moiety are described. Electrochemical studies reveal that the complexes can undergo two successive one-electron reduction events, associated to the reduction of the PDI moiety attached to the NHC ligand. The reduction of the ligand produces a significant increase on its electron-donating character, as observed from the infrared spectroelectrochemical studies. The rhodium complex was tested in the [3+2] cycloaddition of diphenylcyclopropenone and methylphenylacetylene, where it displayed a redox-switchable behavior. The neutral complex showed moderate activity, which was suppressed when the catalyst was reduced. 相似文献
80.
Ana Elisa Ferreira Oliveira Arnaldo César Pereira Mayra Asevedo Campos de Resende Lucas Franco Ferreira 《Electroanalysis》2022,34(5):809-819
In this work, a silver/silver chloride ink is fabricated using two steps. First the silver ink is prepare using silver, nail polish and acetone. Then the silver ink is painted in a paper substrate and a silver chloride layer is deposited using a bleach solution. The result is the silver/silver chloride conductive ink. The silver ink is cheap ($2.49/g), well-dispersive and very easy to fabricate. The materials were characterized by SEM and XRD. The Ag ink showed the formation of a continuous network throughout the silver ink film with fewer agglomeration. The effective chlorination process was also observed in the Ag/AgCl characterization. Since the Ag/AgCl substrate will be used as a quasi-reference electrode, it is important to investigate the electrical properties. The Ag ink showed an average ohmic resistance of 2.27 Ω. The addition of the AgCl layer decreases the conductivity, as expected. In summary, the Ag/Ag/Cl ink developed is simple, well-dispersed, cheap and with good conductivity. Therefore, it can be used as a conductive ink in the fabrication of quasi-reference electrodes. 相似文献