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排序方式: 共有10000条查询结果,搜索用时 19 毫秒
1.
Wang Yingying Wang Donghui Shu Weiqing Sha Jingquan Zhang Haifeng 《Transition Metal Chemistry》2020,45(4):245-251
Transition Metal Chemistry - Two cubane-like complexes, namely [Ni4L4(HOEt)4] (1), [Co4L4(HOEt)4] (2) (H2L?=?(E)-2-((3-hydroxypropylimino)methyl)-6-methoxyphenol), were prepared under... 相似文献
2.
DFT mechanistic study of the H2‐assisted chain transfer copolymerization of propylene and p‐methylstyrene catalyzed by zirconocene complex
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Cheng‐Gen Zhang Shu‐Yuan Yu Liaoyun Zhang Huayi Li Zhi‐Xiang Wang 《Journal of polymer science. Part A, Polymer chemistry》2015,53(4):576-585
DFT computations have been performed to investigate the mechanism of H2‐assisted chain transfer strategy to functionalize polypropylene via Zr‐catalyzed copolymerization of propylene and p‐methylstyrene (pMS). The study unveils the following: (i) propylene prefers 1,2‐insertion over 2,1‐insertion both kinetically and thermodynamically, explaining the observed 1,2‐insertion regioselectivity for propylene insertion. (ii) The 2,1‐inserion of pMS is kinetically less favorable but thermodynamically more favorable than 1,2‐insertion. The observation of 2,1‐insertion pMS at the end of polymer chain is due to thermodynamic control and that the barrier difference between the two insertion modes become smaller as the chain length becomes longer. (iii) The pMS insertion results in much higher barriers for subsequent either propylene or pMS insertion, which causes deactivation of the catalytic system. (iv) Small H2 can react with the deactivated [Zr]?pMS?PPn facilely, which displace functionalized pMS?PPn chain and regenerate [Zr]? H active catalyst to continue copolymerization. The effects of counterions are also discussed. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 576–585 相似文献
3.
Rational Molecular Design towards Vis/NIR Absorption and Fluorescence by using Pyrrolopyrrole aza‐BODIPY and its Highly Conjugated Structures for Organic Photovoltaics
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Prof. Dr. Soji Shimizu Taku Iino Prof. Dr. Akinori Saeki Prof. Dr. Shu Seki Prof. Dr. Nagao Kobayashi 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(7):2893-2904
Pyrrolopyrrole aza‐BODIPY (PPAB) developed in our recent study from diketopyrrolopyrrole by titanium tetrachloride‐mediated Schiff‐base formation reaction with heteroaromatic amines is a highly potential chromophore due to its intense absorption and fluorescence in the visible region and high fluorescence quantum yield, which is greater than 0.8. To control the absorption and fluorescence of PPAB, particularly in the near‐infrared (NIR) region, further molecular design was performed using DFT calculations. This results in the postulation that the HOMO–LUMO gap of PPAB is perturbed by the heteroaromatic moieties and the aryl‐substituents. Based on this molecular design, a series of new PPAB molecules was synthesized, in which the largest redshifts of the absorption and fluorescence maxima up to 803 and 850 nm, respectively, were achieved for a PPAB consisting of benzothiazole rings and terthienyl substituents. In contrast to the sharp absorption of PPAB, a PPAB dimer, which was prepared by a cross‐coupling reaction of PPAB monomers, exhibited panchromatic absorption across the UV/Vis/NIR regions. With this series of PPAB chromophores in hand, a potential application of PPAB as an optoelectronic material was investigated. After identifying a suitable PPAB molecule for application in organic photovoltaic cells based on evaluation using time‐resolved microwave conductivity measurements, a maximized power conversion efficiency of 1.27 % was achieved. 相似文献
4.
It is believed that there are more fundamental gauge symmetries beyond those described by the Standard Model of particle physics. The scales of these new gauge symmetries are usually too high to be reachable by particle colliders. Considering that the phase transition (PT) relating to the spontaneous breaking of new gauge symmetries to the electroweak symmetry might be strongly first order, we propose considering the stochastic gravitational waves (GW) arising from this phase transition as an indirect way of detecting these new fundamental gauge symmetries. As an illustration, we explore the possibility of detecting the stochastic GW generated from the PT of \begin{document}$ {\bf{B}}-{\bf{L}}$\end{document} ![]()
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in the space-based interferometer detectors. Our study demonstrates that the GW energy spectrum is reachable by the LISA, Tianqin, Taiji, BBO, and DECIGO experiments only for the case where the spontaneous breaking of \begin{document}$ {\bf{B}}-{\bf{L}}$\end{document} ![]()
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is triggered by at least two electroweak singlet scalars. 相似文献
5.
史美华 《纯粹数学与应用数学》2002,18(2):145-150,155
设k,r分别是自然数和非零整数,Jk(n)是Jordan函数。以E(x;k,r)表示和式sum from (n≤x) Jkr(n)的渐近公式中的误差项,本文研究了E(x;k,r)的某种加权平方积分均值。 相似文献
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8.
采用Cundari和Stevens等推导的有效芯势对镧系金属一氢化物进行了理论计算,以探讨镧系金属元素与氢的相互作用。结果表明所有镧系金属一氢化物基态时理论上是稳定的,最稳定的是SmH,最不稳定的是DyH;键长计算结果显示,基态时镧系金属一招兵买马花物有独立王国 收缩现象发生;红外振动频率理论计算值与实验结果一致;成键轨道中,金属原子轨道的贡献主要是s轨道和d轨道:从CeH至ErH(GdH)例外)随着外层电子的增加s轨道成分逐渐增大d轨道成分逐渐减小;从TmH和LuH(包括GdH),成键轨道中金属原子轨道的贡献主要是d轨道,约为90%;约大多数镧系金属一氧化物的成键轨道中金属原子轨道f成分小于1%。 相似文献
9.
主成分分析在地区科技竞争力评测中的应用 总被引:16,自引:0,他引:16
近年来对于科技竞争力的研究在国内方兴未艾,其中对于科技竞争力的评测是众多学者研究的重点和热点,也是各级决策者最为关心、最为重要的课题之一。本文根据科技竞争力概念和内涵来确定评测指标体系的构成要素,建立了评测指标体系,并利用主成分分析方法对采集来的数据进行分析,得到最终的评测结果。 相似文献
10.
用Java实现网上结构图实验仿真 总被引:2,自引:0,他引:2
基于线性系统仿真的连接矩阵方法,用Java语言开发面向结构图的实验仿真程序,以Applet小应用程序的形式插入网页中运行,实现了信号与系统网上实验教学中的结构图实验仿真。经试用,程序在浏览器中运行正常,可以完成一般线性系统仿真,与以MATLAB,LABView等程序开发的实验仿真程序相比,该程序运行环境简单,几乎所有常用的Web浏览器都支持Java运行,不需另行安装相应组件。对于线性系统结构图,实现了所见即所得的图形化编程环境,具有较好的人机交互性。 相似文献