Photochemistry of trifluromethyl substituted 1‐methylpyrazoles

Trifluromethyl substitution on the pyrazole ring was found to enhance photoreactivity via the P₄ pathway which involves interchange of the N2‐C3 ring atoms. Thus, 1‐methyl‐3‐(trifluromethyl)pyrazole (1) and 1‐methyl‐5‐(trifluromethyl)pyrazole (3) transposed with a P₄/P₆ or P₄/P₆+P₇ ratio of 2.1:1. 1‐methyl‐4‐(trifluromethyl)pyrazole (2) transposed regiospecifically by the P₄ transposition pathway. Compounds 2 and 3 were also observed to undergo photocleavage to yield enaminonitrile and enaminoisocyanide products.     

用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

The structure of CeAlO3 by Rietveld refinement of X-ray powder diffraction data

The room temperature structure of perovskite CeAlO₃ has been reinvestigated by X-ray powder diffraction. The Rietveld refinement has confirmed the tetragonal symmetry; but revealed a super cell, a=5.32489(6) Å and c=7.58976(10) Å, with the space group I4/mcm. In CeAlO₃, the distortion from the ideal cubic perovskite is caused by the cooperative tilting of the AlO₆ octahedra around the primitive cubic [001]_p-axis.     

Negative luminescence from mid-wave infrared HgCdTe diode arrays

A self-referencing, optical modulation technique was used to measure the negative luminescence efficiencies of an array of mid-wave infrared HgCdTe photodiodes with cutoff wavelength 4.6 μm as a function of sample temperature. The internal efficiency at a wavelength of 4 μm was 93% at 295 K, and nearly independent of temperature in the 240–300 K range. This corresponds to an apparent temperature reduction >50 K at room temperature and >30 K at 240 K. Moreover, the reverse-bias saturation current density was only 0.13 A/cm². The measured transmission and emission spectra were simulated using empirical HgCdTe absorption formulas from the literature.