Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 26
Filtrar
Más filtros

Banco de datos
Tipo del documento
Intervalo de año de publicación
1.
Inorg Chem ; 62(5): 1864-1874, 2023 Feb 06.
Artículo en Inglés | MEDLINE | ID: mdl-35830693

RESUMEN

By incorporating photoreactive anthracene moieties into binuclear Dy2O2 motifs, we obtain two new compounds with the formulas [Dy2(SCN)4(L)2(dmpma)4] (1) and [Dy2(SCN)4(L)2(dmpma)2(CH3CN)2] (2), where HL is 4-methyl-2,6-dimethoxyphenol and dmpma is dimethylphosphonomethylanthracene. Compound 1 contains face-to-face π-π interacted anthracene groups that meet the Schmidt rule for a [4 + 4] photocycloaddition reaction, while stacking of the anthracene groups in compound 2 does not meet the Schmidt rule. Compound 1 undergoes a reversible single-crystal-to-single-crystal structural transformation upon UV-light irradiation and thermal annealing, forming a one-dimensional coordination polymer of [Dy2(SCN)4(L)2(dmpma)2(dmpma2)]n (1UV). The process is concomitant with changes in the magnetic dynamics and photoluminescent properties. The spin-reversal energy barrier is significantly increased from 1 (55.9 K) to 1UV (116 K), and the emission color is changed from bright yellow for 1 to weak blue for 1UV. This is the first binuclear lanthanide complex that exhibits synergistic photocontrollable magnetic dynamics and photoluminescence. Ab initio calculations are conducted to understand the magnetostructural relationships of compounds 1, 1UV, and 2.

2.
Angew Chem Int Ed Engl ; 62(15): e202300088, 2023 Apr 03.
Artículo en Inglés | MEDLINE | ID: mdl-36806408

RESUMEN

Photo-responsive lanthanide-based single-molecule magnets (SMM) hold great promise for future switching and memory devices. Herein, we report a dysprosium phosphonate [DyIII (SCN)2 (NO3 )(depma)2 (4-hpy)2 ] (1Dy), which features a supramolecular framework containing layers of hydrogen-bonding network and pillars of π-π interacted anthracene units. The photocycloaddition reaction of anthracene pairs led to a rapid and reversible single-crystal-to-single-crystal (SC-SC) structural transition to form the 1D coordination polymer [DyIII (SCN)2 (NO3 )(depma2 )(4-hpy)2 ]n (2Dy), accompanied by photoswitchable SMM properties with the reduction of effective energy barrier by half and the narrowing of the butterfly-like hysteresis loop. The diluted sample showed a photo-induced switch of the blocking temperature (TB ) from 3.8 K for 1Dy@Y to 2.6 K for 2Dy@Y. This work may inspire the construction of lanthanide-based molecular materials with targeted photo-responsive magnetic properties.

3.
Inorg Chem ; 61(4): 2129-2140, 2022 Jan 31.
Artículo en Inglés | MEDLINE | ID: mdl-34935376

RESUMEN

Combining metallic and ceramic properties, and as precursors for MXenes, MAX phases have attracted extensive attention. In recent years, A-element substitution has been demonstrated as an effective scheme to enrich the MAX family. To explore more possible MAX members, the structural, mechanical, and electronic properties and stabilities of 31 Ti3AC2 (A = Al, Si, P, S, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, Os, Ir, Pt, Au, Hg, TI, Pb, Bi, and Po) configurations are investigated in this work. Moreover, the interfacial strength implicating the possibility of exfoliating MAX into MXenes is examined. The A-element plays a crucial role in the lattice parameters and mechanical strength of Ti3AC2, and their variations are well explained by the synergistic effects of d-d and p-d hybridizations between the valence orbitals of Ti and A. Ti3SC2 presents the largest Young's modulus of 360 GPa, which is 6.82% higher than that in the well-studied Ti3SiC2. Ti3SbC2 is a mechanical quasi-isotropic configuration. After checking the mechanical, dynamical, and thermodynamic stability, Ti3AC2 (A = Al, Si, P, S, Ga, Ge, As, Cd, In, Sn, Sb, Au, Hg, Pb, TI, and Po) are stable, while Ti3AC2 (A = Fe, Co, Zn, Se, Ru, Rh, Pd, Ag, Te, Ir, Pt, and Bi) are metastable. Compared to Ti3AlC2, Ti3AC2 (A = Ag, Sb, Te, Bi, and Po) exhibit much lower interfacial strength in Ti-A interfaces and larger ratios between the interfacial strengths of neighboring Ti-C and Ti-A interfaces. This implies that these configurations are promising precursors for the synthesis of Ti3C2Tx (Tx denotes surface groups) with a large flake size. All of the configurations are metallic, and Ti3AC2 (A = Fe and Co) are magnetic. Based on the phonon dispersion and electronic structure, these Ti3AC2 configurations might have potential applications in phononic crystals and topological materials.

4.
Inorg Chem ; 57(23): 14843-14851, 2018 Dec 03.
Artículo en Inglés | MEDLINE | ID: mdl-30422647

RESUMEN

By means of the facile chemistry, structural assembly, and transformation of four mononuclear Dy(III) complexes, Dy(bpad)3·CH3OH·H2O (1), Dy(bpad)2(H2O)2·NO3 (2), [Dy(bpad)2(tmhd)] (3), and [Dy(bpad)2(btfa)] (4) (Hbpad = N3-benzoylpyridine-2-carboxamidrazone, tmhd = 2,2,6,6-tetramethylheptane-3,5-dione, btfa = 3-benzoyl-1,1,1-trifluoroacetone), with distinct architectures and local symmetries were established. The disparity of the coordination geometries around the Dy(III) ion among these complexes impacts the strength of the crystal field and the local tensor of anisotropy ( D) of each Dy site and their relative orientations, therefore giving rise to diverse SIM behaviors with distinguishing relaxation energy barriers of 106.93 K for 1, 52.55 K for 2, 48.16 K for 3, and 51.41 K for 4. The differences of the magnetic property and the magnetic anisotropy for four complexes have been explained by ab initio calculations, which are corresponding to the experimental results.

5.
BMC Genet ; 15: 55, 2014 May 08.
Artículo en Inglés | MEDLINE | ID: mdl-24885138

RESUMEN

BACKGROUND: Cold stress is an important factor limiting rice yield in many areas of high latitude and altitude. Considerable efforts have been taken to genetically dissect cold tolerance (CT) in rice using DNA markers. Because of possible epistasis and gene × environment interactions associated with identified quantitative trait loci, the results of these genetic studies have unfortunately not been directly applicable to marker-assisted selection for improved rice CT. In this study, we demonstrated the utility of a selective introgression strategy for simultaneous improvement and genetic dissection of rice seedling CT. RESULTS: A set of japonica introgression lines (ILs) with significantly improved seedling CT were developed from four backcross populations based on two rounds of selection. Genetic characterization of these cold-tolerant ILs revealed two important aspects of genome-wide responses to strong phenotypic selection for rice CT: (1) significant over-introgression of donor alleles at 57 loci in 29 functional genetic units (FGUs) across the rice genome and (2) pronounced non-random associations between or among alleles at many unlinked CT loci. Linkage disequilibrium analyses of the detected CT loci allowed us to construct putative genetic networks (multi-locus structures) underlying the seedling CT of rice. Each network consisted of a single FGU, with high introgression as the putative regulator plus two to three groups of highly associated downstream FGUs. A bioinformatics search of rice genomic regions harboring these putative regulators identified a small set of candidate regulatory genes that are known to be involved in plant stress response. CONCLUSIONS: Our results suggest that CT in rice is controlled by multiple pathways. Genetic complementarity between parental-derived functional alleles at many loci within a given pathway provides an appropriate explanation for the commonly observed hidden diversity and transgressive segregation of CT and other complex traits in rice.


Asunto(s)
Adaptación Fisiológica/genética , Frío , Genoma de Planta , Oryza/genética , Selección Genética , Cruzamiento , Cruzamientos Genéticos , Redes Reguladoras de Genes , Marcadores Genéticos , Genotipo
6.
Dalton Trans ; 52(34): 11913-11921, 2023 Aug 29.
Artículo en Inglés | MEDLINE | ID: mdl-37563974

RESUMEN

Polymorphic layered lanthanide coordination polymers provide opportunities to study the effect of intralayer and interlayer interactions on their magnetic dynamics. Herein we report a series of layered lanthanide phosphonates, namely, α-Ln(2-qpH)(SO4)(H2O)2 (Ln = Sm) (α-Ln), ß-Ln(2-qpH)(SO4)(H2O)2 (Ln = Pr, Nd, Sm) (ß-Ln) and γ-Ln(2-qpH)(SO4)(H2O)2 (Ln = La, Ce, Pr, Nd, Sm) (γ-Ln) (2-qpH2 = 2-quinolinephosphonic acid), which crystallize in monoclinic P21/c (α-Ln), triclinic P1̄ (ß-Ln) and orthorhombic Pbca (γ-Ln) space groups, respectively. The structural differences between the ß- and γ-phases lie not only in the intralayer but also in the interlayer. Within the layers, the Ln2O2 dimers are aligned parallel in the ß-phase, but are non-parallel in the γ-phase. In the interlayer, there are π-π interactions between the quinoline groups in the α- and ß-phases but not in the γ-phase. Magnetic studies reveal a field-induced slow relaxation of the magnetisation at low temperatures for compounds γ-Ce, ß-Nd, and γ-Nd, and the impact of polymorphism on the magnetic dynamics of Nd(III) compounds is discussed.

7.
Nano Lett ; 11(2): 424-30, 2011 Feb 09.
Artículo en Inglés | MEDLINE | ID: mdl-21247214

RESUMEN

The nucleation and growth mechanisms of graphene on Rh(111) via temperature-programmed growth of C(2)H(4) are studied by scanning tunneling microscopy and spectroscopy, and by density functional theory calculations. By combining our experimental and first-principles approaches, we show that carbon nanoislands form in the initial stages of graphene growth, possessing an exclusive size of seven honeycomb carbon units (hereafter labeled as 7C(6)). These clusters adopt a domelike hexagonal shape indicating that bonding to the substrate is localized on the peripheral C atoms. Smoluchowski ripening is identified as the dominant mechanism leading to the formation of graphene, with the size-selective carbon islands as precursors. Control experiments and calculations, whereby coronene molecules, the hydrogenated analogues of 7C(6), are deposited on Rh(111), provide an unambiguous structural and chemical identification of the 7C(6) building blocks.


Asunto(s)
Cristalización/métodos , Grafito/química , Modelos Químicos , Modelos Moleculares , Nanotecnología/métodos , Nanotubos de Carbono/química , Nanotubos de Carbono/ultraestructura , Simulación por Computador , Sustancias Macromoleculares/química , Ensayo de Materiales , Conformación Molecular , Tamaño de la Partícula , Propiedades de Superficie
8.
Nanoscale ; 14(29): 10549-10558, 2022 Jul 28.
Artículo en Inglés | MEDLINE | ID: mdl-35833611

RESUMEN

Sodium ion batteries (SIBs) have attracted increasing attention due to their low cost and abundant reserves of sodium, but their ideal anode materials still need to be explored. MXenes could be candidate electrode materials due to their excellent electrical conductivity and large specific surface area. In this work, the theoretical performance of Ti- and Zr-containing MXenes Ti3C2T2 (T = O, F, OH) and Zr3C2T2 (T = O, F, OH, S) as SIB anode materials is investigated. The influence of the Hubbard U correction is discussed, and the behaviour at the MXene surface with the partial occupation of sodium atoms is considered. Including the weight and volume of adsorbed sodium atoms, Ti3C2O2 presents the best performance among the seven MXenes studied. Its mass and volumetric capacities are 299 mA h g-1 and 993 mA h cm-3 respectively, and the migration barrier and open circuit voltage are 0.138 eV and 0.421 V. Both Zr3C2O2 and Zr3C2S2 can adsorb double layers of sodium atoms on both sides, and the former shows a higher capacity because of its lower weight and smaller volume. The mass and volumetric capacities of Zr3C2O2 are 254 mA h g-1 and 913 mA h cm-3 respectively. More importantly, the surface potential is determined to be an effective descriptor for selecting electrode materials. The migration barrier is proportional to the fluctuation amplitude of the surface potential. A low surface potential generally implies a high capacity. A large open circuit voltage is prone to appear in the structure with a large fluctuation amplitude and a low average value of its surface potential.

9.
Dalton Trans ; 51(8): 3180-3187, 2022 Feb 22.
Artículo en Inglés | MEDLINE | ID: mdl-35113124

RESUMEN

Two novel dual-photosensitized stable complexes, namely [Eu(dpq)(BTFA)3] (1) and [Tb(dpq)(BTFA)3] (2), have been successfully assembled via a mixed ligand approach using dipyrido[3,2-d:2',3'-f]quinoxaline (dpq) and 3-benzoyl-1,1,1-trifluoroacetone (BTFA). The crystallographic data reveal mononuclear lanthanide cores in both 1 and 2, in which each eight-coordinated Ln(III) ion is located in a slightly distorted dodecahedron (D2d). The room-temperature photoluminescence spectra of complexes 1 and 2 indicate that both BTFA and dpq can effectively sensitize Eu(III) and Tb(III) characteristic luminescence. Moreover, heterometallic Ln-complexes can be synthesized, leading to a new series of differently doped EuxTb1-x complexes. Luminescence experiments on them reveal dual-emission peaks of Eu3+ and Tb3+, which lead to a gradual change in the luminous colour between yellow-green, yellow, orange, orange-red and red upon increasing the Eu3+ content. On the basis of the intrinsic strong emission properties and nontoxic nature of complexes 1 and 2, we explore their potential application as cellular imaging agents. Fluorescence microscopy data suggest the cytosolic and nuclear localization of 1 and 2 in HeLa and MCF-7 cells.


Asunto(s)
Europio/química , Mediciones Luminiscentes , Terbio/química , Transporte Biológico , Supervivencia Celular/efectos de los fármacos , Células HeLa , Humanos , Células MCF-7 , Modelos Moleculares , Estructura Molecular , Procesos Fotoquímicos , Análisis de la Célula Individual
10.
Dalton Trans ; 51(32): 12026-12030, 2022 Aug 16.
Artículo en Inglés | MEDLINE | ID: mdl-35904084

RESUMEN

Complexes α-Dy(depma)3Cl3 (α-DyCl), ß-Dy(depma)3Cl3 (ß-DyCl) and ß-Dy(depma)3Br3 (ß-DyBr) (depma = 9-diethylphosphono-methylanthracene) are reported. α-DyCl and ß-DyCl are polymorphs showing distinct magnetic dynamics with energy barriers of 32.3 K and 66.6 K. They also show distinct luminescence properties with emission peaks at 487 nm and 530 nm, respectively.

11.
Dalton Trans ; 50(6): 2102-2111, 2021 Feb 14.
Artículo en Inglés | MEDLINE | ID: mdl-33491020

RESUMEN

A series of five mononuclear ß-diketonate-Dy(iii) complexes, with formulas Dy(ntfa)3(Br-bpy) (1), Dy(ntfa)3(Br2-bpy) (2), Dy(ntfa)3(5,5-(CH3)2-bpy) (3), Dy(ntfa)3(4,4-((CH3)3)2-bpy) (4) and Dy(ntfa)3(4,4-(CH3)2-bpy) (5) (ntfa = 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione, Br-bpy = 5-bromo-2,2'-bipyridine, Br2-bpy = 4,4'-dibromo-2,2'-bipyridine, 5,5-(CH3)2-bpy = 5,5'-di-methyl-2,2'-bipyridine, 4,4-((CH3)3)2-bpy = 4,4'-di-tert-butyl-2,2'-bipyridine, and 4,4-(CH3)2-bpy = 4,4'-di-methyl-2,2'-bipyridine), have been prepared by altering the capping N-donor coligands. Dy(iii) ions in all complexes possess N2O6 octa-coordinated environments, displaying a distorted square antiprismatic D4d symmetry in complexes 1-4, as well as a triangular dodecahedron D2d symmetry in 5. Magnetic investigations evidence the SIM behavior in the five complexes with the energy barriers (Ueff) of 104.19 K (1), 122.93 K (2), 84.20 K (3), 64.16 K (4) and 80.23 K (5) under zero applied dc field. The potential QTM effects in the title complexes are successfully suppressed in the presence of the extra applied fields. The crystal field parameters and orientations of the magnetic easy axes were obtained from the simulation of the magnetic data and the electrostatic model calculation. The distinct electronic effects originating from the subtle changes of the substituents on the capping N-donor coligands induce varying coordination microenvironments and geometries on the Dy(iii) sites, further drastically impacting the overall magnetic properties of the title complexes. The disparities of the uniaxial anisotropy and the magnetic dynamics for 1-5 have been elucidated by ab initio calculations as well.

12.
Chem Sci ; 11(16): 4119-4124, 2020 Mar 23.
Artículo en Inglés | MEDLINE | ID: mdl-34122877

RESUMEN

Reactivity trends on transition metals can generally be understood through the d-band model, but no analogous theory exists for transition metal oxides. This limits the generality of analyses in oxide-based catalysis and surface chemistry and has motivated the appearance of numerous descriptors. Here we show that oxygen vacancy formation energy (ΔE Vac) is an inexpensive yet accurate and general descriptor for trends in transition-state energies, which are usually difficult to assess. For rutile-type oxides (MO2 with M = 3d metals from Ti to Ni), we show that ΔE Vac captures the trends in C-O and N-O bond scission of CO2, CH3OH, N2O, and NH2OH at oxygen vacancies. The proportionality between ΔE Vac and transition-state energies is rationalized by analyzing the oxygen-metal bonds, which change from ionic to covalent from TiO2 to NiO2. ΔE Vac may be used to design oxide catalysts, in particular those where lattice oxygen and/or oxygen vacancies participate in the catalytic cycles.

13.
Dalton Trans ; 49(40): 14123-14132, 2020 Oct 20.
Artículo en Inglés | MEDLINE | ID: mdl-33020782

RESUMEN

The reactions of LnIII ions with a versatile pyridyl-decorated dicarboxylic acid ligand lead to the formation of a series of novel three-dimensional (3D) Ln-MOFs, [Ln3(pta)4(Hpta)(H2O)]·xH2O (Ln = Dy (1), Eu (2), Gd (3), Tb (4), H2pta = 2-(4-pyridyl)-terephthalic acid, x = 6 for 1, 2.5 for 2, 1.5 for 3 and 2 for 4). The Ln3+ ions act as nine-coordinated muffin spheres, linking to each other to generate trinuclear {Ln3(OOC)6N2} SBUs, which are further extended to be interesting 3D topological architectures. To the best of our knowledge, the Dy-MOF exhibits zero-field single-molecule magnet (SMM) behaviour with the largest effective energy barrier among the previously reported 3D MOF-based Dy-SMMs. The combined analyses of a diluted sample (1@Y) and ab initio calculations demonstrate that the thermally assisted slow relaxation is mainly attributed to the single-ion magnetism. Furthermore, fluorescence measurements reveal that H2pta can sensitize EuIII and TbIII characteristic luminescence.

14.
Dalton Trans ; 49(7): 2300-2307, 2020 Feb 21.
Artículo en Inglés | MEDLINE | ID: mdl-32016242

RESUMEN

In the presence of different nitrogen-rich ligands, two energetic MOFs with formulas [Ag(tza)]n (1) and [Ag(atza)]n (2) (Htza = tetrazole-1-acetic acid and Hatza = (5-amino-1H-tetrazole-1-yl) acetic acid) were successfully synthesized and characterized. X-ray single crystal structure analysis shows that both 1 and 2 have 2D layer-like topologies. The experimental and theoretical evaluations reveal the promising properties of both energetic compounds, such as prominent heats of detonation, high thermal stabilities, good sensitivities and excellent detonation performances. In contrast to 1, interestingly, the introduction of the amino group in 2 leads to various coordination modes of the ligands and different stacking patterns of the frameworks, resulting in the observation of the shorter Ag-O, Ag-Ag, C-N, N-N, and N[double bond, length as m-dash]N bond lengths in 2. Consequently, 2 features superior heats of detonation and thermostability compared to 1. The nonisothermal thermokinetic parameters are obtained by using the Kissinger and Ozawa methods, while the standard molar enthalpies of formation are calculated from the determination of constant volume combustion energies. In addition, both compounds were explored as practical additives to promote the thermal decomposition of ammonium perchlorate (AP). This work may provide an effective approach for manipulating the energetic properties and thermostability of high-energy compounds via the perturbation of energetic groups.

15.
Dalton Trans ; 48(33): 12622-12631, 2019 Sep 07.
Artículo en Inglés | MEDLINE | ID: mdl-31378788

RESUMEN

The utilization of two isomorphic ligands with different substituents leads to two centrosymmetric DyIII dimers, namely, [Dy2(bfbpen)2(H2O)2]·2I- (1) and [Dy2(bcbpen)2(H2O)2]·2I-·0.5H2O (2) (H2bfbpen = N,N'-bis-(2-hydroxy-5-fluoro-benzyl)-N,N'-bis-(pyridin-2-ylmethyl)ethylenediamine and H2bcbpen = N,N'-bis-(2-hydroxy-5-chloro-benzyl)-N,N'-bis-(pyridin-2-ylmethyl)ethylenediamine). Although Dy ions in both compounds uniformly exhibit a square-antiprism geometry, the critical difference found in the terminal substituents of the two ligands fine-tunes the local crystal field around Dy centers and the dinuclear molecular structures of 1 and 2. Magnetic investigations unveil that both 1 and 2 display dynamic magnetic relaxation of single-molecule magnet (SMM) behaviour with different energy barriers of 20.9 K for 1 and 72.7 K for 2 under a zero direct-current (dc) field, as well as 26.9 K for 1 under a 1200 Oe dc field. Compared to 1, the stronger uniaxial anisotropy and magnetic exchange in 2 render it a better SMM as evidenced by the higher energy barrier. Ab initio calculations are also performed on both Dy2 compounds to rationalize the observed discrepancy in their magnetic behaviours. The contribution illustrates that the SMM behaviour could be effectively enhanced by means of deliberate local structural manipulation.

16.
Nanoscale ; 11(14): 6610-6619, 2019 Apr 04.
Artículo en Inglés | MEDLINE | ID: mdl-30900702

RESUMEN

It is a big challenge to synthesize ultrathin carbon nanonets with an enhanced charge transfer capability for high-performance energy storage devices. Herein, ultrathin carbon nanonets (UCNs) were successfully synthesized for the first time from fluorene, a typical aromatic molecule, by a template strategy for supercapacitors. The formation mechanism of UCNs was determined using Density Functional Theory and Materials Studio, in which the fluorene-derived radicals were assembled into UCNs in the template-confinement space with the assistance of KOH. The as-made UCNs feature interconnected high-conductivity net-like architectures with enhanced charge transfer capability, evidenced by their high capacitance, excellent rate performance and cycling stability for symmetrical supercapacitors in a KOH electrolyte. This finding may provide a significant step forward in understanding the formation mechanism of graphene-like materials from more complicated aromatic hydrocarbon molecules, and our work may draw wide attention in the fields of aromatic chemistry and carbon-based energy storage materials.

17.
Dalton Trans ; 48(30): 11268-11277, 2019 Aug 14.
Artículo en Inglés | MEDLINE | ID: mdl-31265024

RESUMEN

By means of the solvent effect, three new azido-copper 1D coordination polymers, [Cu(4-aba)(N3)] (1), [Cu(4-aba)(N3)(CH3OH)] (2), and [Cu(4-aba)(N3)(C2H5OH)] (3) (4-aba = 4-azidobenzoic acid), were successfully prepared in the presence of Cu2+ ion, NaN3 and 4-azidobenzoic acid. Interestingly, 1 can be employed as a precursor and transformed to 2 and 3via the coordination of methanol or ethanol, respectively. Meanwhile, the identical products of 1, namely 1a and 1b, could be obtained from both 2 and 3 by a dealcoholized process. As a result, the geometric configurations of Cu(ii) ions vary from the tetracoordinated square-planar in 1 to the hexacoordinated octahedron in 2 or 3. Compound 1 displays a well-isolated 1D chain with dual-bridges of EO-azido and syn,syn-carboxylate, while isomorphic 2 and 3 are triple-bridged chain-like motifs containing EO-azido, syn,syn-carboxylate and µ2-alkanol. The structural transformations caused by the intervention of alkanol molecules modulate the intrachain Cu-Cu distances (3.570 for 1, 3.204 Å for 2 and 3.154 Å for 3) and Cu-N-Cu angles (127.3° for 1, 106.82° for 2 and 104.81° for 3). This modulation, however, further leads to different intrachain ferromagnetic interactions (J = 28.4 cm-1 for 1, 67.6 cm-1 for 2, 40.2 cm-1 for 3) that are qualitatively demonstrated by theoretical calculation. More importantly, the significant scenarios of magnetic ordering and slow magnetic relaxation, which are infrequent in most of the reported azido-copper cases, are only observed in 2 and 3, due to the distinct interchain networks among 1-3. In addition, heat-capacity measurements highlight the characteristics of long-range ferromagnetic ordering in 2 and 3.

18.
J Chem Phys ; 129(24): 244711, 2008 Dec 28.
Artículo en Inglés | MEDLINE | ID: mdl-19123530

RESUMEN

Density functional theory calculations have been employed to study the effects of alloy on energetics and preferential adsorption sites of atomic (H, C, N, O, S), molecular (N(2), NO, CO), and radical (CH(3), OH) adsorption on RhMn(111) alloy surface, and underlying electronic and structural reasons have been mapped out. We find that though Mn is energetically favorable to stay in the subsurface region, the RhMn surface alloy may be developed via the segregation induced by strong interaction between oxygen-containing species and Mn. Independent of adsorbates (not including O and OH), the interactions between these species and Rh atoms are preferential, and enhanced in general due to the ligand effects induced by Mn nearby. In contrast, oxygen-containing species (atomic oxygen and hydroxyl) prefer to coordinate with Mn atom due to the significant hybridization between oxygen and Mn, a manifestation of the ensemble effects. The order of the binding energies on RhMn alloy surface from the least to the most strongly bound is N(2)

19.
J Hazard Mater ; 156(1-3): 201-7, 2008 Aug 15.
Artículo en Inglés | MEDLINE | ID: mdl-18243539

RESUMEN

To investigate the structure and performance of simple and double bases propellants, the nitrocellulose (NC), nitroglycerin (NG), and double mixed system (NC+NG) have been simulated by using the molecular dynamics (MD) method with the COMPASS force field. The interactions between NC and NG have been analyzed by means of pair correlation functions. The mechanical properties of the three model systems, i.e. elastic coefficients, modulus, Cauchy pressure, and Poisson's ratio, etc., have been obtained. It is found that the rigidity, ductibility, and tenacity of the double bases propellants (NC+NG) are stronger than those of simple base propellants (NC), which attributes to the effect of NG and the strong interactions between NC and NG. The detonation properties of the three systems have also been calculated and the results show that compared with the simple base propellant (NC), the detonation heat and detonation velocity of the double base propellants (NC+NG) are increased.


Asunto(s)
Sustancias Explosivas/química , Modelos Moleculares , Estructura Molecular
20.
Clin Exp Otorhinolaryngol ; 10(4): 303-308, 2017 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-28264554

RESUMEN

OBJECTIVES: To investigate the otoprotective effects of mouse nerve growth factor (mNGF) in A/J mice. METHODS: The mice at postnatal day 7 (P7) were randomly separated into a mNGF treated group (mNGF group) and a distilled water (for injection) treated group (control group). The mNGF dissolved in distilled water or distilled water alone was given to the mice once every other day from P7 by intramuscular injection in the hips. The otoprotective effects of mNGF in A/J mice were observed in a time course manner. The thresholds of auditory-evoked brainstem response (ABR) were tested from the age of the 3rd to the 8th week. Sections of the inner ears were stained by hematoxylin and eosin, and spiral ganglion neurons (SGNs) were observed at the age of the 3rd, the 6th,and the 8th week. Counts of whole mount outer hair cells (OHCs) in the cochleae were made at the age of 8 weeks. Expression of apoptosis related genes was determined by quantitative real-time polymerase chain reaction and Western blotting. RESULTS: ABR thresholds of the mNGF group were significantly lower than those of the control group at the age of the 6th and the 8th week. Moreover, the mNGF preserved OHC and SGN in the mouse cochleae in this period. Further experiments showed that the expression of caspase genes (including caspase-3) was inhibited in the mouse inner ears in the mNGF group. CONCLUSION: The mNGF improves hearing in A/J mice by preserving SGN and OHC in the cochleae.

SELECCIÓN DE REFERENCIAS
DETALLE DE LA BÚSQUEDA