Ion-pair dissociation of N2O in the 16.25-16.41 eV: dynamics and electronic structure

The ion-pair dissociation dynamics of N(2)O -->(XUV) N(2)(+)(X (2)Sigma(g)(+), v) + O(-)((2)P(j)) at 16.248, 16.271, 16.389, and 16.411 eV have been studied using the velocity map imaging method and tunable XUV laser. The electronic structures of the ion-pair states have been studied by employing the ab initio quantum chemical calculation. The translational energy distributions and the angular distributions of the photofragments have been measured. The results show that about 40% of available energies are transformed into the translational energies, and the first excited vibrational states are populated most strongly for all four excitation energies. The anisotropy parameters beta are approximately 1. The ab initio calculations at the level of CASSCF6-311++g(3df) show that the equilibrium geometries of the ion-pair states are nonlinear with bond lengths R(N-N) = 1.10 A, R(N-O) = 2.15 A, and bond angle N-N-O = 103 degrees, respectively. The ion-pair states are formed by electron migration from the bonding sigma orbital of N[triple bond]N to the antibonding sigma orbital localized primarily on the O atom. Combining the experimental and theoretical results, it is concluded that the ion-pair dissociation occurs via predissociation of Rydberg states with (1)Sigma(+) symmetry, which converges to the ion-core N(2)O(+)(A (2)Sigma(+)).     

Triazine‐Based Sequence‐Defined Polymers with Side‐Chain Diversity and Backbone–Backbone Interaction Motifs

Sequence control in polymers, well‐known in nature, encodes structure and functionality. Here we introduce a new architecture, based on the nucleophilic aromatic substitution chemistry of cyanuric chloride, that creates a new class of sequence‐defined polymers dubbed TZPs. Proof of concept is demonstrated with two synthesized hexamers, having neutral and ionizable side chains. Molecular dynamics simulations show backbone–backbone interactions, including H‐bonding motifs and pi–pi interactions. This architecture is arguably biomimetic while differing from sequence‐defined polymers having peptide bonds. The synthetic methodology supports the structural diversity of side chains known in peptides, as well as backbone–backbone hydrogen‐bonding motifs, and will thus enable new macromolecules and materials with useful functions.     

Structural and electrochemical characterization of vanadium-excess Li3V2(PO4)3-LiVOPO4/C composite cathode material synthesized by sol–gel method

Journal of Solid State Electrochemistry - To improve capacity and electrochemical performance of the cathode of Li-ion batteries, non-stoichiometric, vanadium-excess (V-excess)...     

Dynamic phase transition of charged dilaton black holes

The dynamic phase transition of charged dilaton black holes is investigated in this paper. The Gibbs free energy landscape is introduced, and the corresponding \begin{document}$G_{\rm L}$\end{document} is calculated for the dilaton black hole. We numerically solve the Fokker-Planck equation constrained by only the reflecting boundary condition. The effects of dilaton gravity on the probabilistic evolution of dilaton black holes are explored. Firstly, the horizon radius difference between a large dilaton black hole and a small dilaton black hole increases with the parameter \begin{document}$\alpha$\end{document}. Secondly, with increasing \begin{document}$\alpha$\end{document}, the system needs much more time to achieve a stationary distribution. Finally, the values attained for \begin{document}$\rho(r_{\rm l},t)$\end{document} and \begin{document}$\rho(r_{\rm s},t)$\end{document} vary with \begin{document}$\alpha$\end{document}. Additionally, by resolving the Fokker-Planck equation constrained by both the reflecting boundary condition and absorbing boundary condition, we investigate the first passage process of dilaton black holes. The initial peak decays more slowly with increasing\begin{document}$\alpha$\end{document}, which can also be observed via the slowing decay of \begin{document}$\Sigma(t)$\end{document} (the sum of the probability of the black hole system not having completed a first passage by time t). Moreover, the time corresponding to the single peak of the first passage time distribution is found to increase with the parameter \begin{document}$\alpha$\end{document}. Considering these observations, the dilaton field is found to slow down the dynamic phase transition process between a large black hole and a small black hole.     

A green approach for synthesis of naphthoquinone-fused oxazine derivatives in water under ultrasonic irradiation

An efficient and eco-friendly procedure has been developed for synthesis of naphthoquinone-fused oxazine derivatives via one-pot pseudo four-component reaction of 2-hydroxy-1,4-naphthoquinone, aromatic amine and formaldehyde in water under ultrasound irradiation. This protocol has the advantages of being catalyst-free, with short reaction times and high yields, and being environmentally benign with an easy work-up.     

Mean‐square stability of the backward Euler–Maruyama method for neutral stochastic delay differential equations with jumps

This paper is mainly considered whether the mean‐square stability of neutral stochastic delay differential equations (NSDDEs) with jumps is shared with that of the backward Euler–Maruyama method. Under the one‐sided Lipschitz condition and the linear growth condition, the trivial solution of NSDDEs with jumps is proved to be mean‐square stable by using the functional comparison principle and the Barbalat's lemma. It is shown that the backward Euler–Maruyama method can reproduce the mean‐square stability of the trivial solution under the same conditions. The implicit backward Euler–Maruyama method shows better characteristic than the explicit Euler–Maruyama method for the reason that it works without the linear growth condition on the drift coefficient. Compared with some existing results, our results do not need to add extra condition on the neutral part. The conclusions can be applied to NSDDEs and SDDEs with jumps. The effectiveness of the theoretical results is illustrated by an example. Copyright © 2016 John Wiley & Sons, Ltd.     

Simplified Determination of Organophosphorus Pesticides in Camellia Oil

A rapid, simple, and economical analytical approach has been developed and evaluated for the determination of six organophosphorus pesticides in camellia oil. This method is based on dispersive liquid?liquid microextraction (DLLME) following simple extraction. Oil was extracted with methanol by a high-speed blender and filtered with glass paper to remove fat. The filtrate was incorporated in the DLLME procedure. Acetonitrile was used as the dispersive solvent and chloroform as the extraction solvent. The residues were analyzed by gas chromatography–mass spectrometry. Under the optimized conditions, the recoveries were between 78.4 and 112.8% with relative standard deviations less than 12.3%. The limits of detection for the analytes were from 0.0003 to 0.0056?mg?·?kg^?1. The optimized method was used for the determination of organophosphorus pesticides in camellia oil.     

Aerobic oxidation of secondary alcohols in water with ABNO/tert-butyl nitrite/KPF6 catalytic system

A green and efficient transition-metal free ABNO/tert-butyl nitrite/KPF₆-catalyzed aerobic oxidation of secondary alcohols in water has been achieved. Under the optimal reaction conditions, a number of secondary aliphatic alcohols and secondary benzylic alcohols can be converted to their corresponding ketones in excellent yields (up to 99%).     

On the Construction of <Emphasis Type="Italic">p</Emphasis>-Harmonic Morphisms and Conformal Actions

We produce p-harmonic morphisms by conformal foliations and Clifford systems. First, we give a useful criterion for a foliation on an m-dimensional Riemannian manifold locally generated by conformal fields to produce p-harmonic morphisms. By using this criterion we manufacture conformal foliations, with codimension not equal to p, which are locally the fibres of p-harmonic morphisms. Then we give a new approach for the construction of p-harmonic morphisms from R^m／{0} to R^n. By the well-known representation of Clifford algebras, we find an abundance of the new 2/3 （m ＋ 1）-harmonic morphism Ф： R^m／{0} → R^n where m = 2κδ（n - 1）.