取代苯基硫脲在Au表面的自组装

制备了对甲苯基硫脲、对氯苯基硫脲和2，4，6-三溴苯基硫脲在Au表面的自组装单分子膜（SAMs），用润湿角测量仪、椭圆偏振仪、X-射线光电子能谱仪（XPS）和原子力显微镜（AFM）对单分子膜进行了分析表征。结果表明取代苯基硫脲分子的S原子与Au形成Au-S键而诱导吸附分子形成取向排列的单分子膜。由于Au表面本身具有一定的缺陷和吸附的可逆性，使得所形成的单分子膜具有一定的缺陷。     

二(桥-氯)-二[氯-(N，N，N′-三苄基乙二胺)铜(Ⅱ)]的晶体结构(英)

The crystal structure of the title complex, [Cu(C₂₃H₂₆N₂)Cl₂]₂·2CH₂Cl₂, has been determined by single-crystal, X-ray diffraction techniques. The compound crystallizes as dark-green prisms in space group P2₁/c of the monoclinic system, with Z=4 and unit cell dimensions a=1.710 9(7) nm, b=2.395 2(11) nm, c=1.348 9(6) nm and β=110.651(8)°. The complex consists of two similar but crystallographically independent dimers, of which Cu(Ⅱ) centers display five-coordinated trigonal-bipyramidal geometry with Cu-Cu separations in two centrosymmetric dimers are 0.345 1 and 0.347 8 nm, respectively, and in each dimer the two copper centers share a common edge formed by two bridging chloride ions, each being equatorial. Solvent molecules of CH₂Cl₂ are packed together in the crystal lattice. CCDC: 253299.     

二甲胺与亚硝酸反应生成N,N-二甲基亚硝胺的理论研究

应用量子化学计算方法在CCSD/6-311＋G(d,p)//B3LYP/6-311＋G(d,p)水平上对二甲胺(DMA)与亚硝酸作用形成N,N-二甲基亚硝胺(NDMA)的反应机理进行了研究. 分别讨论了DMA与一分子亚硝酸直接反应的途径和两分子亚硝酸先反应生成活性中间体N₂O₃再与DMA作用的间接反应途径. 计算结果表明, DMA与亚硝酸间接反应的活化能比直接反应的低约55 kJ/mol, 由此可推断DMA与亚硝酸生成NDMA的反应是以两分子的亚硝酸先生成ONNO₂再亚硝化DMA为主要反应途径. 这一结论和NDMA的形成速率与亚硝酸的浓度的平方成正比的实验结果相一致.     

一个新的双核锌配合物Zn2(dhaash)2(py)4的合成及晶体结构

The crystal of binuclear zinc complex Zn₂(dhaash)₂(py)₄ was obtained in DMF and pyridine, where H₂dhaash is 2,4-dihydroxy-5-acetylacetophenone-N-salicylhydrazone. It has been characterized by IR, UV, element analysis and X-ray single crystal diffraction. The crystallographic data were as follows: monoclinic system, space group P2₁/c, a=1.108 98(11) nm, b=1.640 84(16) nm, c=1.445 14(14) nm, β=108.617(2)°, Z=2, V=2.492 1(4) nm³, D_c=1.466 g·cm^-3, M_r=1 099.74, μ=1.031 mm^-1, F(000)=1 136 and the final R=0.044 8 and wR=0.105 8 for 4 143 observed reflections with I≥2σ(I), respectively. The X-ray crystal structure analysis revealed that, in the centrosymmetric binuclear complex molecule, two zinc(Ⅱ) centers are linked by two oxygen atoms (O(3) and O(3A)), respectively. Zn(1)…Zn(1A) distance is 0.314 81(6) nm, O(3)…O(3A) distance is 0.270 4(2) nm. Every zinc(Ⅱ) ion has an elongated octahedral coordination. For example, the two pyridine nitrogen atoms, one oxygen atom and one nitrogen atom from salicylhydrazone, one oxygen atom from 2,4-dihydroxy-5-acetylacetophenone in one dhaash^2- ligand and one oxygen atom from 2,4-dihydroxy-5-acetylacetophenone in another dhaash^2- ligand coordinated to zinc(Ⅱ) ion, respectively. Two zinc(Ⅱ) ions and all the 72 non-hydrogen atoms in the two dhaash^2- ligands are in the same plane. CCDC: 261929.     

配合物[Sm(o-MOBA)3(phen)·H2O]2·4H2O的合成与晶体结构

The title complex [Sm(o-MOBA)₃(phen)·H₂O]₂·4H₂O has been synthesized by the reaction of SmCl₃·6H₂O with o-methoxybenzoic acid and 1,10-phenanthroline in 1∶3∶1 molar ratio. The crystal structure was determined by X-ray single crystal diffraction. The crystal belongs to triclinic system, space group P1 with a=1.203(10) nm, b=1.293(10) nm, c=1.306(11) nm, α=64.50(10)°, β=81.93(10)°, γ=74.81(10)°. The molecular structure shows that the Sm³⁺ ion coordinates to nine atoms. The carboxylate groups are bonded to the samarium ion in three modes: monodentate, bidentate chelating, tridentate chelating-bridging. CCDC: 603740.     

Vibrational transition spectra of H2＋ in a strong magnetic field

Vibrational transition spectra of H2+ in an ultra-strong magnetic field are determined. The validity of Born-Oppenheimer approximation is analyzed based on one-center method and B-spline basis sets. It is shown that Born-Oppenheimer approximation is reliable for the investigation on the ground state and low excited states of H2+ subjected to the strong magnetic field. Furthermore, it is found that the vibrational transition spectra from 1σ g , 1π u , and 1δ g states lie in infrared, visible, and ultraviolet ranges with increasing magnetic field strength.     

广义逆AT，S^（2）的几种秩关系式

利用矩阵A的广义逆AT,S^（2）的Moore-Penrose逆表示式,得到了与广义逆AT,S^（2）相关的几种秩等式和不等式,并由此得到了加权Moore-Pensore逆,Moore-Pensore逆,Drazin逆及群逆的相应结论.     

一类射影平坦的多项式(α，β)度量

讨论了一类具有如下形式的Finsler度量F=α+εβ+kβ~2/α+k~2β~4/3α~3-k~3β~6/5α~5,其中α=(a_(ij)y~iy~j)~(1/2)是一个Riemann度量,β=b_iy~i是一个1-形式,ε和k≠0是常数,研究了这类度量的旗曲率性质,得到了F为局部射影平坦的充要条件.     

Kautz网络中的路和宽距离

用K（d，n）表示Kautz网络，该网络由于具有优良的拓扑性质而频频出现在文献中被广泛研究，本文针对该网络中的路和宽距离得到如下结论：设x和y是中两个不同的顶点，P是一条最短（x，y）-路，Q是一条最短（y，x）-路，那么（1）如果P和Q相交于不同于x和y的内部结点，那么｜P｜＋｜Q｜〉n；（2）PUQ最多由3个圈的并组成；（3）如果有d（x，y）≥n-d＋3，那么（d-1）-宽距离dd—1（K（d，n）：x，y）=n＋1．作为结论（3）的一个应用，本文表明，如果d≥3和他≤d-2，那么独立数al，d-1（K（d，n））=αt，d（K（d，n））=d^n＋d^n-1，其中l=1，2，…，n．