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Computational insight into asymmetric uranyl‐salophen coordinated with α, β‐unsaturated aldehydes and ketones 下载免费PDF全文
Wen‐Bo Lan Xiao‐Feng Wang Li‐Ping He Yan‐Bin Meng Jun Li Bin Qiu Chang‐Ming Nie 《应用有机金属化学》2018,32(3)
The study of the catalytic activity and activation mechanism of asymmetric uranyl‐salophens with α, β‐unsaturated aldehydes or α, β‐unsaturated ketones, is a research hotspot. In this paper, the complexes of the uranyl–salophen(U‐S) modified by unilateral benzene, coordinated with cyclohexenone, cyclopentenone and acrolein, were investigated using density functional theory calculations at the level of B3LYP/6‐311G(d, p) basis set. The results showed that the uranyl‐salophen(U‐S) weakened the large π bond between C = C and C = O of the α, β‐unsaturated aldehydes and ketones, making the unsaturated aldehydes and ketones activated. In addition, the molecular‐recognition selectivity of the asymmetrical uranyl‐salophen for cyclohexenone and cyclopentenone were much higher than for acrolein. 相似文献
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《Communications in Nonlinear Science & Numerical Simulation》2014,19(6):1935-1944
This paper addresses the epidemiological modeling of computer viruses. By incorporating the effect of removable storage media, considering the possibility of connecting infected computers to the Internet, and removing the conservative restriction on the total number of computers connected to the Internet, a new epidemic model is proposed. Unlike most previous models, the proposed model has no virus-free equilibrium and has a unique endemic equilibrium. With the aid of the theory of asymptotically autonomous systems as well as the generalized Poincare–Bendixson theorem, the endemic equilibrium is shown to be globally asymptotically stable. By analyzing the influence of different system parameters on the steady number of infected computers, a collection of policies is recommended to prohibit the virus prevalence. 相似文献
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Sheng-Xiong Xiao Ai-Tao Li Chuan-Hua Li Hang-Ying Xiao Xiao-Yan Xu Hui-Wen Gu Qiang-Guo Li 《Journal of Thermal Analysis and Calorimetry》2013,112(3):1533-1538
A novel solid ternary complex, [Nd(C6H4NO2)2·C9H6NO·2H2O], was synthesized in a water bath (333.15 K) by three kinds of reagents: neodymium chloride, vitamin B3 (C6H5NO2), and 8-hydroxylquinoline (C9H7NO). Its composition and structure were characterized by elemental analysis, IR spectra, UV spectra, molar conductance, and thermogravimetric analysis. During the process of coordination, C6H5NO2 was bidentate-coordinated with Nd3+ in the form of an acidic group by removing the proton; hydroxyl oxygen atom and heterocyclic nitrogen atom of C9H7NO formed a chelate ring. Particularly, in this article, a thermochemical cycle in the calorimetric solvent (V HCl:V DMF:V EtOH = 3:1:1) was designed on the basis of Hess’s law. At 298.15 K, the dissolution enthalpies of the reactants and products were determined by a advanced solution–reaction isoperibol microcalorimeter, respectively. According to the above results and relevant literature data, the standard molar enthalpy of formation of [Nd(C6H4NO2)2·C9H6NO·2H2O], was estimated to be $ \Updelta_{f} H_{m}^{\Uptheta} $ [[Nd(C6H4NO2)2·C9H6NO·2H2O(s)], 298.15 K] = ?(2,129.1 ± 2.5) kJ mol?1. 相似文献
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AbstractA multiple columns and detections liquid chromatography system, including size exclusion chromatography (SEC) and reversed phase liquid chromatography (RPLC), for the analysis of macromolecules and micromolecules in ginseng root and leaf was developed. The columns were connected by two switching valves. Macromolecules were separated on a SEC column (TSK gel SuperMultipore PW-H column, 6?mm× 150?mm, 8?μm) by isocratic elution of 50?mM ammonium acetate aqueous solution, 0.3?mL/min of flow rate and detected by evaporative light scattering detection (ELSD). Micromolecules were analyzed on a Poroshell RP column (Agilent Poroshell 120?SB-Aq column, 4.6?mm × 50?mm, 2.7 µm) with gradient elution of water and acetonitrile, 0.6?mL/min of flow rate and detected by ultraviolet detection (UV). As a result, in the macromolecules chromatogram of ginseng root sample showed two main peaks while only one major peak for ginseng leaf. For micromolecules analysis, 17 compounds (3 nucleosides + 14 saponins) and 17 compounds (3 nucleosides + 1 flavonoid + 13 saponins) were found in ginseng root and leaf, respectively. The developed method is helpful for the quality evaluation of ginseng root and leaf. 相似文献
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In this paper, we study the Wigner function of coherent state of N components, especially two components and three components. This function consists of two terms: the Gaussian term and the interference term with the negativity. The first term comprises N Gaussian surfaces evenly centred on a circle of radius |β| = |α| with a separate angle of 2π/N, and the second term is composed of 1/2N(N - 1) Gaussian-cosine surfaces evenly centred in a circular region of radius |β| 〈 |α|. Here, a is the eigenvalue of the annihilation operator α, and β is a variable in some complex space in which the Wigner function is defined. We have proved that the essential condition to eliminate the negativity of the Wigner function is that the mean photon count of the coherent state is equal to that of the Glouber coherent state. 相似文献
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The paper is devoted to periodic attractor of delayed Hopfield neural networks with time-varying.By constructing Lyapunov functionals and using inequality techniques,some new sufficient criteria are obtained to guarantee the existence and global exponential stability of periodic attractor.Our results improve and extend some existing ones in[13~14].One example is also worked out to demonstrate the advantages of our results. 相似文献
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《Communications in Nonlinear Science & Numerical Simulation》2014,19(6):2060-2070
The parameter space of the two dimensional Rulkov chaotic neuron model is taken into account by using the qualitative analysis, the co-dimension 2 bifurcation, the center manifold theorem, and the normal form. The goal is intended to clarify analytically different dynamics and firing regimes of a single neuron in a two dimensional parameter space. Our research demonstrates the origin that there exist very rich nonlinear dynamics and complex biological firing regimes lies in different domains and their boundary curves in the two dimensional parameter plane. We present the parameter domains of fixed points, the saddle-node bifurcation, the supercritical/subcritical Neimark–Sacker bifurcation, stability conditions of non hyperbolic fixed points and quasiperiodic solutions. Based on these parameter domains, it is easy to know that the Rulkov chaotic neuron model can produce what kinds of firing regimes as well as their transition mechanisms. These results are very useful for building-up a large-scale neuron network with different biological functional roles and cognitive activities, especially in establishing some specific neuron network models of neurological diseases. 相似文献