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31.
Garcia JC Justo JF Machado WV Assali LV 《The journal of physical chemistry. A》2010,114(44):11977-11983
We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimantadine isomers with the functional groups bonded to different carbon sites. By comparing our results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples. 相似文献
32.
Yurina Díaz Jairo Quiroga Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(6):o305-o309
The molecules of 8‐methyl‐7,10‐diphenyl‐5H‐benzo[h]pyrazolo[3,4‐b]quinoline‐5,6(10H)‐dione, C27H17N3O2, (I), are weakly linked into chains by a single C—H...O hydrogen bond, and these chains are linked into sheets by a π–π stacking interaction involving pyridyl and aryl rings. In 8‐methyl‐7‐(4‐methylphenyl)‐10‐phenyl‐5H‐benzo[h]pyrazolo[3,4‐b]quinoline‐5,6(10H)‐dione, C28H19N3O2, (II), the molecules are linked into a three‐dimensional framework structure by a combination of C—H...N, C—H...O and C—H...π(arene) hydrogen bonds, together with a π–π stacking interaction analogous to that in (I). 相似文献
33.
Different types of nonredundant sampling patterns are shown to guarantee completeness of the basis formed by the sampled partial derivatives of Zernike polynomials, commonly used to reconstruct the wavefront from its slopes (wavefront sensing). In the ideal noise-free case, this enables one to recover double the number of modes J than sampling points I (critical sampling J=2I). With real data, noise amplification makes the optimal number of modes lower I相似文献
34.
35.
Using the approach of Rulla (1996 SIAM J. Numer. Anal. 33, 68-87)for analysing the time discretization error and assuming moreregularity on the initial data, we improve on the error boundderived by Barrett and Blowey (1996 IMA J. Numer. Anal. 16,257-287) for a fully practical piecewise linear finite elementapproximation with a backward Euler time discretization of amodel for phase separation of a multi-component alloy. 相似文献
36.
E. T. Stepkowska Z. Sulek J. L. Perez-Rodriguez A. Justo C. Maqueda 《Journal of Thermal Analysis and Calorimetry》1991,37(7):1497-1511
Mixtures of mud with various additives were studied to explain the reasons for the change in geotechnical properties. The additives were: lime, cement, fly ash, water-glass containing either Na2CO3 or CaCl2 and phosphogypsum. An increase in strength was usually associated with increase of weight loss, both on static or dynamic heating. An exothermic peak occurred between 420°C and 490°C., being especially high in the presence of water -glass, together with CaCl2. XRD indicated an increase in calcite content and the possible formation of calcium aluminate silicate hydrate. SEM showed a non-homogeneous microstructure and big pores in case of mixtures of low strength (water-glass addition). A homogeneous aggregated structure was obtained in the case of higher strength (fly ash, phosphogypsum). 相似文献
37.
Carboxylic‐Acid‐Passivated Metal Oxide Nanocrystals: Ligand Exchange Characteristics of a New Binding Motif
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Jonathan De Roo Dr. Yolanda Justo Katrien De Keukeleere Freya Van den Broeck Prof. Dr. José C. Martins Prof. Dr. Isabel Van Driessche Prof. Dr. Zeger Hens 《Angewandte Chemie (International ed. in English)》2015,54(22):6488-6491
Ligand exchange is central in the processing of inorganic nanocrystals (NCs) and requires understanding of surface chemistry. Studying sterically stabilized HfO2 and ZrO2 NCs using 1H solution NMR and IR spectroscopy as well as elemental analysis, this paper demonstrates the reversible exchange of initial oleic acid ligands for octylamine and self‐adsorption of oleic acid at NC surfaces. Both processes are incompatible with an X‐type binding motif of carboxylic acids as reported for sulfide and selenide NCs. We argue that this behavior stems from the dissociative adsorption of carboxylic acids at the oxide surface. Both proton and carboxylate moieties must be regarded as X‐type ligands yielding a combined X2 binding motif that allows for self‐adsorption and exchange for L‐type ligands. 相似文献
38.
Jessica Orrego Hernandez Jaime Portilla Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(5):363-368
Cyclohexylamine reacts with 5‐chloro‐3‐methyl‐1‐(pyridin‐2‐yl)‐1H‐pyrazole‐4‐carbaldehyde to give 5‐cyclohexylamino‐3‐methyl‐1‐(pyridin‐2‐yl)‐1H‐pyrazole‐4‐carbaldehyde, C16H20N4O, (I), formed by nucleophilic substitution, but with 5‐chloro‐3‐methyl‐1‐phenyl‐1H‐pyrazole‐4‐carbaldehyde the product is (Z)‐4‐[(cyclohexylamino)methylidene]‐3‐methyl‐1‐phenyl‐1H‐pyrazol‐5(4H)‐one, C17H21N3O, (II), formed by condensation followed by hydrolysis. Compound (II) crystallizes with Z′ = 2, and in one of the two independent molecular types the cyclohexylamine unit is disordered over two sets of atomic sites having occupancies of 0.65 (3) and 0.35 (3). The vinylogous amide portion in each compound shows evidence of electronic polarization, such that in each the O atom carries a partial negative charge and the N atom of the cyclohexylamine portion carries a partial positive charge. The molecules of (I) contain an intramolecular N—H...N hydrogen bond, and they are linked by C—H...O hydrogen bonds to form sheets. Each of the two independent molecules of (II) contains an intramolecular N—H...O hydrogen bond and each molecular type forms a centrosymmetric dimer containing one R22(4) ring and two inversion‐related S(6) rings. 相似文献
39.
Daniela M. Ridolfi Ana Paula Lemes Sheila de Oliveira Giselle Z. Justo Marcelly V. Palladino Nelson Durán 《Cellulose (London, England)》2017,24(8):3353-3365
Chitosan/poly(ethylene oxide) (PEO) (5:1) nanofibers with cellulose nanocrystals (CNCs) were produced using an electrospinning technique. The addition of CNCs to the chitosan/PEO solutions allowed the production of uniform fibers (without beads) with a high proportion of chitosan. The fiber diameters were influenced by the concentration of CNCs in the chitosan/PEO solutions. The solutions containing 10% (w/w) of CNCs produced thinner fibers compared to solutions containing 5% (w/w) of CNCs. Thermogravimetric analysis indicated that the nanofibers were thermally stable, despite the CNCs having an effect on the PEO decomposition. Results from the cell assay in cultures of 3T3 fibroblasts indicated that the chitosan/PEO nanofibers (with 10% CNCs) promoted cell attachment with changes in the cytoskeletal organization. The results obtained in this work highlight the favorable effect of CNCs in electrospinning of chitosan/PEO. As expected, the influence of nanofibers on 3T3 fibroblasts F-actin and β-tubulin network revealed alterations in cytoskeleton, leading to changes in cell morphology and spreading. 相似文献
40.
Synthesis and Structure Elucidation of New Regioisomeric 2‐Alkylamino‐6‐aryl‐8,9‐dihydropyrimido[4,5‐b][1,4]diazepin‐4(7H)‐ones
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Braulio Insuasty Fabián Orozco Jairo Quiroga Rodrigo Abonía Manuel Nogueras Justo Cobo 《Journal of heterocyclic chemistry》2014,51(1):196-202
Novel 2‐Alkylamino‐6‐aryl‐8,9‐dihydropyrimido[4,5‐b][1,4]diazepin‐4(7H)‐ones 5a , 5b , 5c , 5d , 5e , 5f , 5g , 5h , 5i , 5j , 5k , 5l , 5m , 5n , 5o were prepared regioselectively by the reaction of 2‐alkylamino‐5,6‐diaminopyrimidin‐4(3H)‐ones 3a , 3b , 3c and dimethylamino propiophenones (Mannich bases) 4a , 4b , 4c , 4d , 4e , 4f . The combination of conventional heating and microwave irradiation approaches provided the possibility of working with both stable and sensitive diaminopyrimidines by controlling parameters such as reaction rates, temperature, and power of irradiation. All products were fully characterized by detailed NMR measurements. 相似文献