Conformational analysis and electronic structure of acetanilide

The calculations of the electronic structure and conformational analysis of the acetanilide were carried out using the CNDO/2 method. The results show that the endo form is 1.2 Kcal/mole more stable than the exo form. The most stable conformation of the exo isomer corresponds to the dihedral angle of 90 ° between the phenyl and acetamide plane, whereas the minimum energy conformation of the endo isomer corresponds to the dihedral angle 50 °–60 °. A comparison of the calculated and experimental dipole moments suggests also the dihedral angle of 50 °–60 °. A comparison with experiment indicates that this molecular orbital method is good for conformational analysis and gives electronic structure which is compatible with spectroscopic measurement. The calculated conformational analysis and electronic structure of the acetanilide are in excellent agreement with experiments.We thank Professor J. P. Green for helpful discussions. This research was supported by a grant from the National Institute of Mental Health (MH-17489-01).     

Dye-sensitized solar cells based on composite solid polymer electrolytes

The ionic conductivity of polymer electrolytes and their interfacial contact with dye-attached TiO2 particles were enhanced markedly by the addition of amorphous oligomer into polymer electrolytes, resulting in very high overall energy conversion efficiency.     

Elemental analysis of Korean women’s blood serums using instrumental neutron activation analysis

Instrumental neutron activation analysis was used to assess the concentration of the inorganic trace elements in Korean women’s blood serums. It was found that a high concentration of Na and Cl incurs an analytical interference, but the 12 elements such as Br, Ca, Cl, Co, Cr, Cs, Fe, K, Na, Rb, Se and Zn could be determined under the condition of an interference minimization. Serum samples collected from 63 women were analyzed and the concentration level and range of the elements were evaluated. NIST SRMs were analyzed simultaneously for quality control. The average values of the Na and Cl determined in the serum samples were 3,365 and 3,533 mg/l, Ca was 96.4 mg/l and K was 191 mg/l. Besides, Br, Se and Zn have a concentration level of 6.46, 0.13 and 0.98 mg/l, respectively. It was found that there is no significant difference between the present values and the reported values.     

Transition metal 1,2-bidentate thiolates as building blocks and their construction into cluster complexes

Simple fragments of transition metal 1,2-bidentate thiolates, the so-called building blocks of the general compositions ML₃, ML₂, ML, M(O)L₂, ML₂L, MLL, etc. have been proposed to constitute the di-, tri- and tetranuclear complexes concerned in this review. Structureal regularities and characteristics have been discussed and summarized according to the thiolato ligands edt and pdt, bdt and tdt, mp, and mpo, and mpp, respectively.Abbreviations H₂mpo o-mercaptophenol - Hmpo 2-mercaptopyridine-N-oxide - R₂dtc N,N-dialkyldithiocarbamate - Haet 2-aminoethanethiol - H₂bdt o-benzenedithiol - H₂pdt 1,2-propanedithiol - H₂tdt toluene-3,4-dithiol - Hmpp-mppH bis-(3-hydroxy-2-pyridyl)disulfide - Hmp-mpH bis-(2-oxyphenyl)disulfide - H₂edt 1,2-ethanedithiol - dppe 1,2-bis(diphenylphosphino)ethane - H₂tedt 3,4,5,6-tetrachlorobenzene-1,2-dithiol - H₂tpdt 3-thiapentane-1,5-dithiol - H₂mnt maleonitriledithiol - Him imidazole - Bz benzyl - py pyridine     

一种新型的表面声波阻抗传感器及其在液相体系中的应用

一种新型的表面声波阻抗传感器及其在液相体系中的应用姚守拙，陈康，刘德忠，聂利华（湖南大学化学化工系，长沙，４１００８２）关键词表面声波，阻抗传感器，液相应用表面声波传感器（ＳＡＷＳ）具有较高的灵敏度和检测精度，已广泛应用于气体微量组分分析、色谱检测和...     

用非等温TG、DTG曲线研究由邻香兰素衍生的Cu(Ⅱ)希夫碱配合物的热分解反应动力学

研究表明,许多过渡金属配合物具有抗癌抑菌性能,刃我们在以前工作基础上又合成了三种由邻香兰素衍生的新型希夫碱配合物,对他们进行了非等温热重分析,并采用积分法和微分法相结合的方法,推断出了它们的热分解反应机理.     

铁钼硫原子簇化合物的合成与结构化学 Ⅵ.[MoFe_3S_4]双类立方烷化合物的循环伏安及穆谱研究

我们曾报道双类立方烷簇合物(Et_4N)_4[Mo_2Fe_7S_8(SR)_(12)](R=Ph,1;R=o-tolyl,2;R=m-tolyl,3;R=p-tolyl,4)的结构,磁性质,及化学反应.氧化还原酶的固氮酶,其活性部位的 Mo 和 S 元素,可以发生丰富的氧化还原反应,研究这类铁钼硫簇合物的氧还性质,对了解电子传递情况是极为有用的.     

Infrared-visible and visible-visible double resonance spectroscopy of 1-hydroxy-9,10-anthraquinone-(H2O)n (n=1,2) complexes

The structures of hydrated 1-hydroxyanthraquinone complexes (1-HAQ), 1-HAQ(H2O)n=1,2, with intramolecular and intermolecular hydrogen bonding interactions were studied using laser spectroscopic methods such as laser induced fluorescence, fluorescence-detected infrared, infrared-visible hole burning, and visible-visible hole burning spectroscopy. In the 1:1 complex 1-HAQ(H2O)1, the water binds to the free carbonyl group of 1-HAQ not associated with intramolecular hydrogen bond. The second water in the 1:2 complex, 1-HAQ(H2O)2, binds to the first water of the 1:1 complex rather than other hydrogen bonding sites of 1-HAQ. A pair of two geometric isomers was produced in a supersonic jet for each of the 1:1 and 1:2 complexes. Both isomers of each complex have the same vibrational spectra in the region of the OH stretching vibration of water, but have different energies for the 0-0 band of vibronic transition due to the asymmetry of the two phenyl rings in 1-HAQ. The 0-0 bands for all four species of 1-HAQ(H2O)n=1,2 were unambiguously assigned by comparing with the results of ab initio calculations, which yielded the structures, vibrational frequencies, and relative energies of the frontier molecular orbitals.     

Optimum conditions for preparing micron-sized PMMA beads in the dispersion polymerization using PVA

The optimum conditions for preparing micron-sized monodisperse polymethylmethacrylate (PMMA) beads by dispersion polymerization in a methanol/water mixture were proposed. PMMA forming microspheres having an average molecular weight of 55,300 g/mol, 2.6 μm weight-average diameter, with a 5.3% coefficient of variation and 91% conversion, were successfully obtained in the presence of 15 wt.% of polyvinylalcohol (PVA), 100/50 (g/g) of MeOH/water mixtures at 70°C; the reaction lasted for 8 h. Compared to dispersion polymerization using polyvinylpirrolydone, PVA proved to be an extremely stable steric stabilizer in the dispersion polymerization of methylmethacrylate.     

Cu-Mg/Al复合氧化物催化碳颗粒物燃烧性能的研究

恒定二价与三价阳离子比为3(nM2+/nM3+=3),采用共沉淀法制备不同Cu含量的系列水滑石前驱物, 800 ℃焙烧4 h形成复合氧化物(CuO质量百分数分别为0％、5％、10％、15％、20％、30％、40％)用作柴油车排放碳颗粒物燃烧的催化剂,并采用XRD、BET、TG-DSC、FT-IR、TPR等表征手段研究了Cu、Mg含量对材料前驱物物化性能的影响及对其衍生复合氧化物催化碳颗粒物燃烧性能的影响．结果表明,Cu、Mg含量对材料的热稳定性、比表面和催化氧化活性有显著的影响. Mg有助于提高催化剂的热稳定性; Cu含量增加,催化剂比表面下降,但比表面不是影响催化剂活性的主要因素. CuO含量为15％时,催化剂具有最好的催化活性和稳定性,碳颗粒物的起燃温度(T10)和半转化温度(T50)分别为336 ℃和409 ℃.在CuO含量≤30％时可以形成结构完整的水滑石前驱物, CuO含量为40％时出现Cu(OH)2杂相; CuO含量< 20％时,经高温焙烧可得到均匀的复合氧化物, CuO含量≥20％时出现CuO偏析． TPR结果表明焙烧温度和复合氧化物的组成决定了材料的可还原性能．