A density functional theoretical studies on the structures and aromaticities of (CH)_n(BCO)_(6-n) (n=0-6)

Density functional theoretical calculations have been made on the electronic structure of （CH）n（BCO）6-n（n = 0-6） at B3LYP/6- 311 ＋ G（d） level. The nuclear-independent chemical shifts （NICS） values calculated using the gauge-including atomic orbitals （GIAO） method were used to assess on the aromaticities of these molecules. The results shows that （CH）n（BCO）6n（n = 0-6） species are aromatic.

Synthesis and Structure of Bis-(o-vanillin)di pyridine Nickel(Ⅱ)-pyridine Dihydrate

The structure of the complex bis (o vanillin) di pyridine nickel(Ⅱ) ([Ni(C 8H 7O 3) 2(C 5H 5N) 2]·2H 2O·C 5H 5N, M r =634.31) has been synthesized and determined by X ray analysis. The crystal data are as follows: Monoclinic, P2 1/n, a=12.273(1), b=17.470(1), c=14.731(1), β=98.45(1)°, V=3125.8(3) 3, Z=4, D c =1.34mg·m -3 , μ= 0\^674mm -1 , F (000)=1328, final R=0.0428, R w =0.1228 for 4528 observable reflections with I≥2σ(I ). The Nickel(Ⅱ) atom in the complex has a slightly distorted octahedral coordination geometry and is six coordinated by four O atoms from two O Vanillin ligands and two N atoms from two pyridines. In the crystal, the Ni(Ⅱ) complex and water molecules are linked through a network of hydrogen bonds.

An ab initio potential energy surface and vibrational energy levels of HXeBr

为 HXeBr 分子的电子基态的三维的全球势能表面从超过 4200 个 ab initio 点被构造。这些点与戴维森修正(icMRCI + Q ) 用一个内部收缩的多参考构形相互作用方法被产生，大基础设定。稳定性和分离障碍从势能表面被识别。三身体的分离隧道被发现是为 HXeBr 的 dominate 分离隧道。基于获得的潜力，用 Lanczos 算法计算的 HXeBr 的低振动能层次被发现在对可得到的试验性的谱带原点的好同意。

Theoretical study on the potential energy surface and vibrational energy levels of HXeI

为 HXeI 分子的电子基态的势能表面被与方法和大基础设置的戴维森修正(icMRCI + Q ) 使用内部收缩的多参考构形相互作用构造。稳定性和分离障碍从势能表面被识别。三身体的分离隧道被发现是为 HXeI 的 dominate 分离隧道。基于获得的潜力， HXeI 的振动能层次用 Lanczos 算法被计算。我们的理论结果在对可得到的观测值的优秀同意。

Amorphous 3D pomegranate-like NiCoFe nanoassemblies derived by bi-component cyanogel reduction for outstanding oxygen evolution reaction

As a representative type of self-supported templates, cyano-bridged cyanogels provide ideal plateaus for synthesis of three-dimensional(3 D) nanostructures. Herein, 3 D pomegranate-like Fe-doped NiCo nanoassemblies(3 D PG-NiCoFe NAs) were synthesized via facile one-step bi-component cyanogel reduction with NaBH_4 as the reducing agent. Specifically, the influence of the incorporated Fe amount was carefully investigated by finely adjusting the feeding molar ratios of the Ni/Co/Fe atoms in the precursors.By virtue of the unique structure and enriched oxygen vacancies originated from well-modulated electronic structures, the 3 D PG-NiCoFe-211 NAs exhibited outstanding electrocatalytic performances for oxygen evolution reaction(OER) in alkaline solution, outperforming commercial RuO_2 catalyst. The current incorporation of foreign metal atom into host material provides some valuable insights into design and synthesis of metal-based nanocatalysts for constructing practical water splitting devices.

Theoretical Studies on the Potential Energy Surface and Vibrational Energy Levels of HXeBr

The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q）. The stabilities and dissociation barriers are identified from the potential energy surface. The three-body dissociation channel is found to be the dominant dissociation channel for HXeBr. Low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins.

Hydrogen evolution-assisted one-pot aqueous synthesis of hierarchical trimetallic PdNiRu nanochains for hydrazine oxidation reaction

A hydrogen evolution-assisted one-pot aqueous approach was developed for facile synthesis of trimetallic Pd Ni Ru alloy nanochain-like networks（Pd Ni Ru NCNs） by only using KBHas the reductant, without any specific additive（e.g. surfactant, polymer, template or seed）. The products were mainly investigated by transmission electron microscopy（TEM）, X-ray diffraction（XRD） and X-ray photoelectron spectroscopy（XPS）. The hierarchical architectures were formed by the oriented assembly growth and the diffusioncontrolled deposition in the presence of many in-situ generated hydrogen bubbles. The architectures had the largest electrochemically active surface area（ECSA） of 84.32 mgPdthan Pd Ni nanoparticles(NPs,65.23 mgPd), Pd Ru NPs(23.12 mgPd), Ni Ru NPs（nearly zero）, and commercial Pd black(6.01 mgPd), outperforming the referenced catalysts regarding the catalytic characters for hydrazine oxygen reaction（HOR）. The synthetic route provides new insight into the preparation of other trimetallic nanocatalysts in fuel cells.

两个天然4-烯烃氧基-2 ,6-二羟基-3异戊烯基苯乙酮简便有效的合成(英文)

两个具有抗菌活性的天然产物3和4是从植物Euodia lunuankenola的根皮中分离得到.以2 ,4 ,6-三羟基苯乙酮为原料,通过苄基保护,托氏保护,脱苄基,烃基化,烯丙基化,脱托氏六反应,分别以10 .6 %和10 .1 %的总收率全合成.

Binding equilibrium of I^- to serum albumin with resonance Rayleigh scattering

The binding equilibrium between l- and human serum albumin (HSA) or bovine serum albumin (BSA) has been studied by means of the resonance Rayleigh scattering (RRS) and equilibrium dialysis. It has been found for the first time that RRS and multiple frequency scattering (MFS) are enhanced as the l- binding to the HSA and BSA, but fluorescence quenches. The equilibrium dialysis results suggest that the binding of l- to HSA and BSA fits a phase-distribution model other than Scsitchard model, and that the order of magnitude of its phase-distribution constant was found to be 104. It is most probable that Cl~ or other anion ions influence the binding of P by changing the ionic strength in the solution. The dialysis at different pH indicates that the binding mechanism is due to the electrostatic forces between the T-and protonated basic amino-acid residues.