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1.
DFT mechanistic study of the H2‐assisted chain transfer copolymerization of propylene and p‐methylstyrene catalyzed by zirconocene complex 下载免费PDF全文
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
2.
Jing Li Huayi Shi Runzhi Chen Xiaofeng Wu Jiayi Cheng Fenglin Dong Houyu Wang Yao He 《Chemical science》2021,12(3):896
Synthesis of programmable atom-like nanoparticles (PANs) with high valences and high yields remains a grand challenge. Here, a novel synthetic strategy of microfluidic galvanic displacement (μ-GD) coupled with microfluidic DNA nanoassembly is advanced for synthesis of single-stranded DNA encoder (SSE)-encoded PANs for reliable surface-enhanced Raman scattering (SERS) sensing. Notably, PANs with high valences (e.g., n-valence, n = 12) are synthesized with high yields (e.g., >80%) owing to the effective control of interfacial reactions sequentially occurring in the microfluidic system. On the basis of this, we present the first demonstration of a PAN-based automatic analytical platform, in which sensor construction, sample loading and on-line monitoring are carried out in the microfluidic system, thus guaranteeing reliable quantitative measurement. In the proof-of-concept demonstration, accurate determination of tetracycline (TET) in serum and milk samples with a high recovery close to 100% and a low relative standard deviation (RSD) less than 5.0% is achieved by using this integrated analytical platform.A novel synthetic strategy is presented for microfluidic preparation of programmable atom-like nanoparticles with high valences and high yields. 相似文献
3.
Xianhao Lv Mizhen Sun Lei Xu Runzhe Wang Huayi Zhou Yuyu Pan Shitong Zhang Qikun Sun Shanfeng Xue Wenjun Yang 《Chemical science》2020,11(19):5058
Designing a donor–acceptor (D–A) molecule with a hybridized local and charge transfer (HLCT) excited state is a very effective strategy for producing an organic light-emitting diode (OLED) with a high exciton utilization efficiency and external quantum efficiency. Herein, a novel twisting D–π–A fluorescent molecule (triphenylamine–anthracene–phenanthroimidazole; TPAAnPI) is designed and synthesized. The excited state properties of the TPAAnPI investigated through photophysical experiments and density functional theory (DFT) analysis reveal that its fluorescence is due to the HLCT excited state. The optimized non-doped blue OLED using TPAAnPI as a light-emitting layer exhibits a novel blue emission with an electroluminescence (EL) peak at 470 nm, corresponding to the Commission International de L''Eclairage (CIE) coordinates of (0.15, 0.22). A fabricated device termed Device II exhibits a maximum current efficiency of 18.09 cd A−1, power efficiency of 12.35 lm W−1, luminescence of ≈29 900 cd cm−2, and external quantum efficiency (EQE) of 11.47%, corresponding to a high exciton utilization efficiency of 91%. Its EQE remains as high as 9.70% at a luminescence of 1000 cd m−2 with a low efficiency roll-off of 15%. These results are among the best for HLCT blue-emitting materials involved in non-doped blue fluorescent OLEDs. The performance of Device II highlights a great industrial application potential for the TPAAnPI molecule.A new pure fluorescent blue HLCT-emitter was designed and synthesized. Highly efficient non-doped blue OLEDs with low efficiency roll-off were achieved. 相似文献
4.
采用化学气相沉积法在云母衬底上制备了二维In Se纳米片,研究了生长温度对二维In Se纳米片晶相、形貌、尺寸及厚度的影响.构筑了基于二维In Se纳米片的光探测器并研究了其光探测性能,结果表明,在808 nm的近红外光辐照下,其光响应度为1. 5 A/W,外量子效率为230%,可探测度为3. 1×108Jones(1 Jones=1 cm·Hz1/2·W-1),上升和衰减时间分别为0. 5和0. 8 s. 相似文献
5.
重杆能否仅依赖摩擦力在墙角上保持平衡?本文利用力的平衡条件,及几何关系,并运用摩擦角和自锁的概念,求出了杆平衡的充分条件. 相似文献
6.
Die Chen Dr. Shu Yang Huayi Han Lingbo Song Dr. Dan Huang Xiao Lin Dr. Xiaoping Xu Dr. Qianfan Yang 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(45):11627-11632
DNA computation is considered a fascinating alternative to silicon-based computers; it has evoked substantial attention and made rapid advances. Besides realizing versatile functions, implementing spatiotemporal control of logic operations, especially at the cellular level, is also of great significance to the development of DNA computation. However, developing simple and efficient methods to restrict DNA logic gates performing in live cells is still a challenge. In this work, a series of DNA logic gates was designed by taking full advantage of the diversity and programmability of the G-quadruplex (G4) structure. More importantly, by further using the high affinity and specific endocytosis of cells to aptamer G4, an INHIBIT logic gate has been realized whose operational site is precisely restricted to specific live cells. The design strategy might have great potential in the field of molecular computation and smart bio-applications. 相似文献
7.
Jiang Yuqi Gao Shuaibo Li Peng Ma Yongsong Yin Huayi Wang Dihua 《Journal of Radioanalytical and Nuclear Chemistry》2022,331(7):2919-2928
Journal of Radioanalytical and Nuclear Chemistry - The waste LiCl–Li2O oxide reduction salt was solidified and transformed into sodalite by the spark plasma sintering method. Compared with... 相似文献
8.
Hyperbranched poly(glycidol) containing hydroxyl groups was firstly synthesized via anionic polymerization and then reacted with 2-bromoisobutyl bromide to form macroinitiator HPG-Br. Finally, a hyperbranched star polymer (HPG-PPEGMA) was successfully prepared by atom transfer radical polymerization (ATRP) of poly(ethylene glycol) methyl ether methacrylate using HPG-Br as macroinitiator. The structures and properties of the obtained polymers were characterized by 1H NMR, attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), differential scanning calorimetry (DSC), X-ray diffraction (XRD), and thermogravimetric analysis (TGA). The ionic conductivity of the polymer electrolytes composed of HPG-PPEGMA and lithium bis(trifluoromethanesulfonimide) (LiTFSI) was investigated via electrochemical impedance spectroscopy. The results showed that the room temperature ionic conductivity of the prepared hyperbranched star polymer electrolytes had a higher ionic conductivity. When [EO]/[Li] was 20, the ionic conductivity of the hyperbranched star polymer electrolyte was up to 1?×?10?4 Scm?1 at 30 °C. The onset decomposition temperature of the hyperbranched star polyether could reach 374 °C, indicating that the hyperbranched star polymer had a good thermal stability. The XRD results showed that the structure of the hyperbranched star polymer was beneficial to improve the ionic conductivity due to possessing a low degree of crystallinity. 相似文献
9.
聚烯烃功能化改性是获得高性价比新材料的有效途径。含硅功能化聚烯烃(SFPO)是聚烯烃分子结构中含有机硅功能基团或有机硅聚合物链段的一类功能化聚烯烃的统称。由于有机硅功能基团及有机硅聚合物特殊的理化性质,SFPO通常具有丰富反应性或优异性能,成为一类有代表性的功能化聚烯烃。SFPO可以作为反应性中间体,用于制备具有复杂拓扑结构的功能化聚烯烃(如星型聚合物、梳型聚合物、接枝共聚物)或聚烯烃共价键接枝改性纳米材料;SFPO还可作为功能性添加剂(如增容剂、加工助剂,表面改性剂),用于开发聚烯烃新材料。近年来,研究人员在含硅功能化聚烯烃研究领域取得了系列进展,本文旨在对相关工作进行系统总结,以期引起同行注意并促进相关研究深入发展。 相似文献
10.
以水杨醛与苯基羟胺缩合制备的酚硝酮为配体制备了Zr的配合物,采用IR、NMR、元素分析、质谱等表征手段对酚硝酮配体以及催化剂的结构进行了表征.研究了以酚硝酮为配体的Zr的配合物与MAO组成的催化体系催化乙烯聚合的行为.研究结果表明,该催化剂乙烯均聚活性较高且具有较好的耐温性,乙烯均聚的活性大于106g/(molZr·h),催化剂的活性随着温度的升高有较大幅度的提高且在100℃条件下活性仍无明显衰减.另外,采用凝胶渗透色谱以及示差扫描量热法对制备的一系列聚乙烯的分子量、分子量分布以及热性能进行了表征,催化得到的聚乙烯分子量可达到105,熔点在132℃左右. 相似文献