DFT Studies on Electronic Structures of Boro-Nitride-Carbon Nanotubes

1 INTRODUCTION Since the discovery of carbon nanotubes (CNTs) by S. Iijima[1] in 1991 as a quasi-one-dimensional nano-material, extensive attention has been paid to CNTs due to their special electric conductivity, me- chanical properties and potential applications in molecular device, complex material and so on. The structures of CNTs could be described as graphite sheet with planar hexagonal network structure cur- ling into a tube having the diameter of only several nanometers. In t…     

毛细管区带电泳分离小麦种子醇溶蛋白的研究

利用毛细管区带电泳（ＣＺＥ）检测了在不同电泳条件下分离小麦种子醇溶蛋白的效果。结果显示,用碱性缓冲液（０．０６ｍｏｌ／Ｌ硼酸钠,ｐＨ９．０,并含有２０％乙腈和１％ＳＤＳ）及４７ｃｍ×５０μｍｉ．ｄ．毛细管柱,在１５ｋＶ电压和３０℃的条件下可获得较高的分辨度和重复性。     

Crystal Structure of 〔PrAl(CF_3COO)_2(CF_3CHOO)(C_2H_5)_2(C_4H_8O)_2〕_2

１ＩＮＴＲＯＤＵＣＴＩＯＮＩｎｒｅｃｅｎｔｙｅａｒｓ,ａｓｅｒｉｅｓｏｆｌａｎｔｈａｎｉｄｅ ａｌｕｍｉｎｉｕｍｃｏｍｐｌｅｘｅｓｗｈｉｃｈａｒｅａｃｔｉｖｅｆｏｒｐｏｌｙ ｍｅｒｉｚａｔｉｏｎｏｆｏｌｆｉｎｓ〔１〕ｈａｖｅｂｅｅｎｒｅｐｏｒｔｅｄ．...     

The Molecular Structure and Potential Energy Function for Ne-HF System

１ＩｎｔｒｏｄｕｃｔｉｏｎＴｈｅｉｎｆｌｕｅｎｃｅｏｆｒａｒｅ－ｇａｓａｔｏｍｓｔｏｔｈｅｖｉｂｒａｔｉｏｎａｌｐｏｐｕｌａｔｉｏｎｏｆＨＦｉｓｉｍｐｏｒｔａｎｔｔｏｔｈｅｃｈｅｍｉｃａｌｏｖｅｒｔｏｎｅＨＦｌａｓｅｒｓ．Ｉｎｐｒｅｓｅｎｔｐａｐｅｒ...     

Dumb-bell Structures of Nonstoichiometric La（Ni, Sn）5＋x Alloys and Their Relationships with the Preparation Methods

Crystal structures of nonstoichiometric La(Ni, Sn)5 x (x = 0.1～0.4) alloysprepared by different methods were investigated by using powder X-ray diffraction and Rietveldrefinement analysis. Space group of this type of alloys belongs to P6/mmm, in which Sn onlyoccupies the 3g sites. It has been demonstrated that some of the la sites of the nonstoichiometricalloy are replaced by the Ni-Ni dumb-bells which have a strong correlation with the anisotropicthermal parameter B33. The preparation methods have an effect on the number of dumb-bells thatcan substitute the l a sites. It was found that the annealed alloys have more Ni-Ni dumb-bells inthe structure than the rapid solidified and as-cast alloys have while still keep good crystallinity.     

Synthesis and Crystal Structure of 4-Phenyl-5-(1''''t-butyl-5''''-methyl-4''''-pyrazolyl)-1,2,4-triazol-3-thione

COOEtCOCH3(CH3)2NNHNH2NNCH3OOEtNH2NH2NNCH3ONHNH2PhNCSNNCH3ONHNHCNHSOH-NNCH3NNHNPhS12345 1 INTRODUCTION A large number of 1,2,4-triazole derivatives have been synthesized in recent years[1～4]. Many of them are reported to exhibit broad spectrum biologi-…     

A New Synthesis Method and Crystal Structure of 2-Phenyl-5,6,7,8-tetrahydro-6,6-dimethyl-5,7-methano-8-quinolinol

The title compound 2-phenyl,5,6,7,8-tetrahydro-6,6-dimethyl-5,7-methano-8- quinolinol 1 has been synthesized by the oxidation of corresponding anion with 02. The oxidation gave a convenient method for synthesizing pyridylalcohol 1 in good yield. The suitable single crystals for X-ray diffraction were obtained by recrystallization from a mixture of solvents （ether and ethyl acetate）. The configuration of C6 in the title compound is in R form and there are strong face-to-face offset π-π interactions between pyridine rings. Crystallographic data for 1： C18H19NO, Mr = 265.34, monoclinic, space group P21/c with a = 13,4073（4）, b = 10.2866（3）, c = 10,5570（3）A, β = 108.413（2）°, V = 1381.43（7） A^3, Z = 4, De= 1.276 g/cm^3, μ = 0.078 mml, F（000） = 568, R = 0.0721 and wR = 0.2054 for 2241 observed reflections （I〉 2σ（I））.     

Synthesis and Crystal Structure of (L)_2W(CO)_4·CH_3COCH_3 (L=1-Phenacylimidazole)

1 INTRODUCTION Due to their variability in binding modes, five- membered heterocyclic ligands such as pyrazole[1] and 1,2,4-triazole[2] have been drawn much attention. Consequently, there are numerous reports on their derivatives. Imidazoles resemble pyrazoles, and they are isomeric five-membered heterocyclic molecules containing two nitrogen atoms. Furthermore, imida- zole is also a ring component of adenine and purine, one of the most versatile binding sites in biological systems, so th…     

Synthesis and Structure of a New Bicadmium （Ⅱ） Complex with Macrocyclic Hexaaza Bearing Hydroxyethyl Pendants

1 INTRODUCTION The cadmium(??) complexes have been exten-sively studied because of their potentially usefulproperties, such as toxicity research[1], catalysis[2],magnetism[3] and nonlinear optics[4]. A lot of studieson binuclear cadmium(??) pendant-ar…