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应用一种反映分子局部微环境描述子--原子电性相互作用矢量(vector of atomic electronegative interaction,AEIV)和原子杂化状态指数(Atomic Hybridation State Index, AHSI)对饱和脂肪酮类化合物的55种分子中的153个13C NMR谱建模模拟,应用多元线性回归方法得到定量结构波谱关系(QSSR)模型的复相关系数RMM=0.997, 标准偏差为SDMM=7.155. 采用留一法交互检验的结果是RCV=0.993,SDCV=10.195. 并随机抽出三部分分子进行检验,得到的相关系数分别是RMM1=0.996,RMM2=0.996,RMM3=0.999. 研究结果表明使用AEIV和AHSI所建模型预测能力是相当稳定的. 相似文献
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Dr. Kimiaka C. Guérard Vincent Hamel Dr. Amandine Guérinot Cloé Bouchard‐Aubin Prof. Sylvain Canesi 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(50):18068-18071
A rapid route to 5,5‐ and 5,6‐ bicyclic systems is provided by an 1,3‐alkyl‐shift process mediated by a hypervalent iodine reagent on aromatics. The structures obtained contain several unsaturations with different behaviors and reactivities. Such diversity allows further elaborations for the rapid formation of compact systems present in a variety of natural products. The potential for further transformations has been demonstrated by performing a double Michael addition. This cyclization process is regio‐ and stereoselective due to the presence of a former benzylic substituent. Furthermore, an extension of this approach has been accomplished on indole derivatives. 相似文献
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Method of measuring one-dimensional photonic crystal period-structure-film thickness based on Bloch surface wave enhanced Goos-Hänchen shift 下载免费PDF全文
Yao-Pu Lang 《中国物理 B》2023,32(1):17802-017802
This paper puts forward a novel method of measuring the thin period-structure-film thickness based on the Bloch surface wave (BSW) enhanced Goos-Hänchen (GH) shift in one-dimensional photonic crystal (1DPC). The BSW phenomenon appearing in 1DPC enhances the GH shift generated in the attenuated total internal reflection structure. The GH shift is closely related to the thickness of the film which is composed of layer-structure of 1DPC. The GH shifts under multiple different incident light conditions will be obtained by varying the wavelength and angle of the measured light, and the thickness distribution of the entire structure of 1DPC is calculated by the particle swarm optimization (PSO) algorithm. The relationship between the structure of a 1DPC film composed of TiO2 and SiO2 layers and the GH shift, is investigated. Under the specific photonic crystal structure and incident conditions, a giant GH shift, 5.1×103 times the wavelength of incidence, can be obtained theoretically. Simulation and calculation results show that the thickness of termination layer and periodic structure bilayer of 1DPC film with 0.1-nm resolution can be obtained by measuring the GH shifts. The exact structure of a 1DPC film is innovatively measured by the BSW-enhanced GH shift. 相似文献
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亲核性1,2-重排反应是有机化学的重要反应之一,重排中离去基团的离去和迁移基团的迁移步骤既可以是分步的,也可以是协同的,但是迁移基团的构型始终保持不变。本文用超共轭效应和反应过程中有机立体电子效应解释了此现象,掌握一般规律,希望能够从教学上便于教师讲授和学生学习理解。 相似文献
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A naphthalimide-modifi ed near-infrared cyanine dye (emission at 785 nm) with a large Stokes shift (up to 165 nm) has been synthesized and had favorable lysosome-targeting property. 相似文献
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《Acta Crystallographica. Section C, Structural Chemistry》2017,73(9):660-666
Nitrogen‐centered urazole radicals exist in equilibrium with tetrazane dimers in solution. The equilibrium established typically favors the free‐radical form. However, 1‐arylurazole radicals bearing substituents at the ortho position favor the dimeric form. We were able to determine the structure of one of the dimers (substituted at both ortho positions with methyl groups), namely 1,2‐(2,4‐dimethylphenyl)‐2‐[2‐(2,4‐dimethylphenyl)‐4‐methyl‐3,5‐dioxo‐1,2,4‐triazolidin‐1‐yl]‐4‐methyl‐1,2,4‐triazolidine‐3,5‐dione, C24H28N6O4, via X‐ray crystallography. The experimentally determined structure agreed well with the computationally obtained geometry at the B3LYP/6‐311G(d,p) level of theory. The preferred syn conformation of these 1‐arylurazole dimers results in the two aromatic rings being proximate and nearly parallel, which leads to some interesting shielding effects of certain signals in the 1H NMR spectrum. Armed with this information, we were able to decipher the more complicated 1H NMR spectrum obtained from a dimer that was monosubstituted at the ortho position with a methyl group. 相似文献