Theoretical Study on the Reaction Mechanism between Dichlorocarbene and Armchair Single-walled Carbon Nanotubes

1 INTRODUCTION Carbon nanotubes have many potential applica- tions due to their unique structures and properties[1～4]. Physicists have been studying their electrical, me- chanical and other properties since their discove- ries[5, 6]. Recently, chemists are interested in carbon nanotubes because their properties can be altered by chemical functionalization[7～14], and these functiona- lized nanotubes can undergo further chemical trea- tment. So the potential application range of such na- …     

Synthesis, Crystal Structure, Fluorescent and Thermal Properties of Sodium Tridecafluorodizirconate Na_5Zr_2F_(13) Compound

1 INTRODUCTION Considerable research effort on the heavy metal fluoride glasses like barium, zirconium fluoride and a series of rare-earth fluorozirconate compounds du- ring the last two decades was initiated by the broad optical transmission window of these glasses and thereby the potential for ultralow-loss optical fi- bers[1~10]. The fluorozirconate of alkali metals was first reported in 1938[11], and most of the sodium and potassium fluorozirconates were reported amongthe 1940s and 19…     

Theoretical Studies on the Si（001）-SiO2 Interface Structure

1 INTRODUCTION Silicon and its alloy have been widely applied in such fields as electronic industry, high-temperature structural ceramics, etc. In addition, the researches on silicon and its relevant materials greatly promote the rapid development of modern optics and infor- mation technology. Therefore, more and more at- tention is focused on the structure of silicon, oxide of silicon and the interfaces between silicon and metal or nonmetal. As an ideal passive film on the Si surface, S…     

有界域上具有离散全纯核的Koppelman公式与-方程

D是Cn空间中具有逐块C(1)边界的有界域,该文建立了D上一个具有离散局部全纯核的 (0,q)形式的Koppelman积分公式及其相应的■-方程解的积分表示和它的内闭一致估计式.     

Theoretical Study of the Molecular Electrostatic Potential of C_(50)

1 INTRODUCTION All fullerenes made so far obey the isolated pentagon (IPR)[1], which governs the stability of fullerenes comprising hexagons and exact 12 pen- tagons. Smaller fullerenes, which violate the IPR, are predicted to have high instability and especially difficult isolation due to their condensed pentagons and increased strain. The production of smaller fullerene C36 has been reported[2]. However, the definite characterization of a C36-based solid is in doubt. Moreover, variou…     

Dimer of Bis[trans-5-methyl-2-[2-（4-methoxylphenyl） ethenyl]-benzoxazole]di-μ-nitratosilver（I）

1 INTRODUCTION We are presently involved in the synthesis and photodimerization of the analogues of trans-2-sty- rylbenzoxazole (BOEP), which have been widely reported as fluorescent whiteners and remedies[1]. Some structures of BOEP derivatives and thei…     

Bergman－Weil积分公式的拓广

本文把Ｃｎ空间中著名的Ｂｅｒｇｍａｎ－Ｗｅｉｌ公式拓广到一类具有低维解析待征流形的微分多面体域上，从而获得在一类非解析的多面体域上建立具有全纯核的全纯函数的积分表示式．     

Synthesis and Structure of a Dinuclear Copper（Ⅱ）- ditetrazolate Involving in situ Ligand Synthesis

The hydrothermal reaction of 1,2-dicyanobenzene with NaN3 in the presence of CuCl2, 2,2′-bipyridine and H2O affords a novel dinuclear copper(II)-ditetrazolate, [Cu(bpy)- (pdtz)]2 (Hpdtz = 5,5′-1,2-phenylene-ditetrazole, bpy = 2,2′-bipyridine). The pdtz ligand is generated in situ through Sharpless 2 3 cycloaddition reaction. Its crystal structure was deter- mined by single-crystal X-ray diffraction method. The crystal crystallizes in the monoclinic system, space group P21/n with a = 8.2096(16), b = 18.580(4), c = 11.838(2) , β = 103.12(3)o, V = 1758.5(6) 3, Z = 2, Mr = 863.83, Dc = 1.631 g/cm3, F(000) = 876 and μ = 1.272 mm-1. In this novel dinuclear structure, the pdtz ligand adopts a peculiar μ2-η1,η2 coordination mode.     

Evolution of Er^3＋ Distribution in the Oxyfluoride Glass Ceramics with Heating

The distribution characteristics of Er3+ ions doped in the oxyfluoride glass ceramics containing LaF3 nanocrystals heat-treated at 650 ℃ for different durations were investigated. The results of the integral absorption cross-section analysis demonstrated that the partition fraction of Er3+ in LaF3 nanocrystals increases with prolonging of heating time. The anomalous phenomena of Er3+ emissions in the up-and the down-conversion fluorescence spectra are well explained based on the calculated results.     

Synthesis and Crystal Structure of 1-[4-(Pyrimidin-2-yl)piperazin-1-ylmethyl]-1H-benzotriazole

1 INTRODUCTION Based on the reported 1.65 ? high resolution crystal structure of spinach KARI (ketol-acid reduc- toisomerase) complex[1], we obtained 279 molecules with low binding energy toward KARI from MDL/ ACD 3D database searching, using program DOCK 4.0[2]. These potential structures provide further information for the design of new KARI inhibitors, one of novel derivatives of which as the title com- pound has been synthesized. Its crystal structure will provide us more inf…