Intrinsic localized modes and nonlinear impurity modes in curved Fermi-Pasta-Ulam chain

We explore the nature of intrinsic localized modes (ILMs) in a curved Fermi-Pasta-Ulam (FPU) chain and the effects of geometry and second-neighbor interaction on the localization and movability properties of such modes. We determine analytically the structure of the localized modes induced by an isotopic light-mass impurity in this chain. We further demonstrate that a nonlinear impurity mode may be treated as a bound state of an ILM with the impurity.      

The study of two-color excitation upconversion of Pr(0.5)Yb(3):ZBLAN

The excited state absorption upconversion of Pr(0.5)Yb(3):ZBLAN glass material, under two-color excitation of the 960 nm semiconductor laser and the Xe lamp light simultaneously, is reported in this article. It was found that the upconversion emission spectra of 480.1, 519.0, 601.9 and 631.8 nm coincide with the common emission spectra. Meanwhile, the upconversion-excitation spectrum has three obvious peaks under two-color excitation, and they respectively correspond to the 856.0 nm upconversion excitation transition [¹G₄(Pr³⁺)→¹I₆(Pr³⁺) and ¹G₄(Pr³⁺)→³P₁(Pr³⁺)], the 789.0 nm upconversion excitation transition ¹G₄(Pr³⁺)→³P₂(Pr³⁺), and the 803.7 nm upconversion excitation transition ³H₆(Pr³⁺)→¹D₂(Pr³⁺). The upconversion excitation transition ¹G₄(Pr³⁺)→¹I₆(Pr³⁺) is strong because its oscillator strength f = 23.040×10⁻⁶ is large, which results in a large peak appearing in the upconversion excitation spectrum. That is just the new interesting two-color excitation upconversion luminescence phenomenon of Pr(0.5)Yb(3):ZBLAN induced by one laser and one continuous normal light simultaneously.     

A New Route for Synthesis of Entecavir

2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopen tyl]-6H-purin-6-one (entecavir, Scheme 1) is a novel carbocyclic 2-deoxyguanosine analog drug which has potent and selective anti hepatitis B virus (HBV) activity1-3. Entecavir is also effective against lamivudine-resistant YMDD mutants4. The US Food and Drug Administration (FDA) approved entecavir as a new preferred drug for the treatment of HBV after lamivudine in March, 2005. Scheme 1 The structure o…     

Transition Metal-Free Synthesis of meta-Bromo- and meta-Trifluoromethylanilines from Cyclopentanones by a Cascade Reaction

Anilines are key constituents in biologically active compounds and often obtained from transition metal-catalyzed coupling of an aryl halide with an amine. In this work, we report a transition metal-free method for the synthesis of meta-bromo- and meta-trifluoromethylanilines starting from 3-tribromomethylcyclopentanone or 3-(2-bromo-2-chloro-1,1,1-trifluoroethyl)cyclopentanone, respectively. The scope of the transformation is shown by application of primary, secondary and aromatic amines. The reaction proceeds in acceptable to high yields (20–81 %), and allows for the synthesis of anilines with substitution patterns otherwise difficult to access.     

Novel Lipophilic Fluorophores with Highly Acidity-Dependent Two-Photon Response

Lipophilic fluorophores are widely implemented in nonlinear microscopy; however, few existing membrane-specific probes combine the high brightness of two-photon excited fluorescence (2PEF) with pH sensitivity. Herein we describe four novel two-photon excited fluorophores, based on a coumarin 151 core structure, where lipophilicity is induced by a covalently attached phosphazene moiety. Changing the environmental acidity using trifluoromethanesulfonic (triflic) acid leads to profound changes in the linear fluorescence and 2PEF characteristics, due to chromophores’ switching between neutral- and protonated forms. We characterize this dependence by measuring the two-photon absorption (2PA) spectra over the region λ_2PA=550–1000 nm, observing 2PA cross sections of σ_2PA=10–20 GM, with an associated 2PEF brightness of 10–13 GM, in neutral solutions of both acetonitrile and n-octanol. Although quantum chemical modelling and NMR measurements show that, at high chromophore concentrations, protonation may be accompanied by a dimerization process, these dimers likely do not form at the lower concentrations used in optical spectroscopy.     

浙江槭属植物新记录

作为浙江槭属植物区系的补充，报道了浙闽槭Acer johnedwardianum F.P.Metcalf、乳源槭A. chunii Fang和九江三角枫A. buergerianum Miq. var. jiujiangense Z.X. Yu 3个植物分布新记录；补充描述了浙闽槭、乳源槭花的形态特征；恢复了浙闽槭的种级地位。     

Synthesis,analytical and spectral characterization for new VO (II)-triazole complexes; conformational study beside MOE docking simulation features

New triazole-derivatives were synthesized and characterized (spectral, analytical and conformational). After that, the new derivatives were coordinated with VO (II) atom to prepare new series of complexes. Distorted octahedral and square-pyramidal geometries, were the geometries suggested based on UV- Vis and ESR spectra. A neutral poly-dentate mode of bonding was proposed by 1:1 (M:L), for all complexes. TGA study supports the molecular formula of VO (II) complexes as well as, mass spectral-analysis that executed for examples. The isotropic, anisotropic, molecular orbital and Hamiltonian parameters were estimated upon ESR spectra, for selected complexes. XRD patterns were executed for three complexes, two among appeared with particulate-sizes in nanometer-range. Conformational study was executed for all synthesizes applying RTD-B3LYP-FC method. Essential physical parameters were estimated and discussed. MOE-docking that considered a bright part, was performed over all compounds towards 3s7s and 5jm5, as functional tumor proteins. The docking interaction parameters, introduced strongly some synthesizes to be anti-tumor agents.     

Multi-mechanical properties comprehensive evaluation by single excitation mode using controlled laser air-force detection (CLAFD) technique

ABSTRACT

The controlled laser air-force detection (CLAFD) technique was developed to explore the feasibility of multi-mechanical property detection of polyurethane by single excitation mode. The adhesiveness, elastic modulus, hardness, resilience, and cohesiveness of polyurethane were predicted by the global variable partial least squares regression (Gv-PLSR) algorithm. Different preprocessing methods were used to preprocess the original laser data. The interval partial least squares regression (I-PLSR) algorithm was used to decrease the influences of the multicollinearity of the global laser variable and increase the stability of the multi-mechanical property prediction models. To further improve the prediction accuracy of the modeling of I-PLSR algorithm, the synergy interval PLSR (Si-PLSR) algorithm was used to combine the intervals with the higher evaluation index root-mean-square error of cross-validation (RMSECV) to predict the multi-properties. The results demonstrated that as a novel mechanical property detection technique, the CLAFD technique predicts in an efficient way. A suitable preprocessing method for the original laser data could greatly improve the effectiveness of prediction. The I-PLSR algorithm was used to improve the model’s stability significantly. Nevertheless, the prediction accuracy decreased. Comparing the I-PLSR algorithm with the Si-PLSR algorithm, the prediction accuracy and the modal stability were optimized by the latter. However, the accuracy was still lower than the Gv-PLSR algorithm. Therefore, the Gv-PLSR was the best algorithm to establish the multi-mechanical properties prediction model. This study provided a new comprehensive, nondestructive, and cross-contamination-free method to evaluate the comprehensive mechanical properties (adhesiveness, elastic modulus, hardness, resilience, and cohesiveness) of materials efficiently, especially for the soft materials such as biomaterial and food material.     

Bending the Curve: Molecular Manifestations of Electron Antisymmetry

As very light fermions, electrons are governed by antisymmetric wave functions that lead to exchange integrals in the evaluation of the energy. Here we use the localized representation of orbitals to decompose the electronic energy in a fashion that isolates the enigmatic exchange contributions and characterizes their distinctive control over electron distributions. The key to this completely general analysis is considering the electrons in groups of three, drawing attention to the curvatures of pair potentials, rather than just their amplitudes and slopes. We show that a positive curvature at short distances is essential for the mutual distancing of electrons and a negative curvature at longer distances is essential to account for the influence of lone pairs on bond torsion. Neither curvature is available in the absence of the exchange contributions. Thus, although exchange energies are much shorter range than Coulomb energies, their influence on molecular geometry is profound and readily understood.