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101.
Philipp Dabringhaus Marcel Schorpp Dr. Harald Scherer Prof. Dr. Ingo Krossing 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(49):22207-22211
The potential of a dicationic strontium ansa-arene complex for Lewis acid catalysis has been explored. The key to its synthesis was a simple salt metathesis from SrI2 and 2 Ag[Al(ORF)4], giving the base-free strontium-perfluoroalkoxyaluminate Sr[Al(ORF)4]2 (ORF=OC(CF3)3). Addition of an ansa-arene yielded the highly Lewis acidic, dicationic strontium ansa-arene complex. In preliminary experiments, the complex was successfully applied as a catalyst in CO2-reduction to CH4 and a surprisingly controlled isobutylene polymerization reaction. 相似文献
102.
In this work, a vanillin complex is immobilized onto MCM-41 and characterized by FT-IR, X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy, thermogravimetric analysis, and BET techniques. This supported Schiff base complex was found to be an efficient and recoverable catalyst for the chemoselective oxidation of sulfides into sulfoxides and thiols into their corresponding disulfides (using hydrogen peroxide as a green oxidant) and also a suitable catalyst for the preparation of 2,3-dihydroquinazolin-4(1H)-one derivatives in water at 90°C. Using this protocol, we show that a variety of disulfides, sulfoxides, and 2,3-dihydroquinazolin-4(1H)-one derivatives can be synthesized in green conditions. The catalyst can be recovered and recycled for further reactions without appreciable loss of catalytic performance. 相似文献
103.
Yunjie Xiang Suoping Peng Shaohui Zheng 《International journal of quantum chemistry》2020,120(1):e26047
Organic solar cell of silol dithiophene based D2-A-D1-A-D2/PC71BM (D: donor part; A: acceptor part; 1 and 2 denote different units) possesses promising power conversion efficiency. Researchers have studied D2-A-D1-A-D2 molecules carefully, including the effects of the different number of terminal thiophenes, the different central moiety (D1), and the length of the alkyl chain. However, there are few investigations, especially theoretical studies, on the influences of different A (acceptor) units on the properties of D2-A-D1-A-D2 molecule. In the present work, we have designed and modeled five new D2-A-D1-A-D2 (D2 = bithiophene and D1 = silol dithiophene) donors by changing A units (A = diketopyrrolopyrrole, naphtho[1,2-c:5,6-c′]bis[1,2,5]thiadiazole, 5-fluoro-2,1,3-benzoselenadiazole, benzobisthiadiazole, and thiazolo[5,4-d]thiazole). We have applied density functional theory (DFT) and time-dependent DFT to predict their ground-state electronic structures and the UV–vis spectra, and the open circuit voltages (Vocs) of organic solar cells of D2-A-D1-A-D2/PC71BM. Based on the calculated results, we find that bithiophene thiazolo[5,4-d]thiazole siloldithiophene (BTTS) (D2 = bithiophene, A = thiazolo[5,4-d]thiazole, D1 = silol dithiophene) possesses the highest lowest unoccupied molecular orbital (−2.60 eV) and the lowest highest occupied molecular orbital (−5.33 eV) energies, and the strongest absorption in the visible region. Besides, the solar cell of BTTS/PC71BM has the highest Voc of 1.02 V. These results indicate that it may be a promising donor. In contrast, bithiophene benzobisthiadiazole siloldithiophene (BBBS) (A = benzobisthiadiazole) has low absorption strength in the visible region, which indicates that it may not be a suitable donor material. 相似文献
104.
Weiyi Li Geng Leng Caiqin Li Yajing Lyu 《International journal of quantum chemistry》2020,120(8):e26150
The mechanisms of CO2 coupling with the propargylic alcohol using alkali carbonates M2CO3 (M = Li, Na, K, Cs) have been investigated by means of density functional theory calculations. The calculations reveal that the target product tetronic acid (TA) is yielded through two stages: (a) the formation of the α-alkylidene cyclic carbonate (αACC) intermediate via Cs2CO3-mediated carboxylative cyclization of the propargylic alcohol with CO2, and (b) the conversion of the αACC intermediate with Cs2CO3 to produce the cesium salt of the TA. Since the overall kinetic barriers for the two stages are comparable and affordable, the excellent chemoselectivity to the TA should be primarily originated from the high thermodynamic stability of the cesium salt of the TA. Moreover, relative to the TA, the possibility to yield the by-product acyclic carbonate can be excluded due to the both kinetics and thermodynamic inferiority. This result is different from the organic base-mediated reaction. Alternatively, our calculations predict that CsHCO3 together generated with the cesium salt of the TA might also be an available mediating reagent for the incorporation of CO2 with the propargylic alcohol. Compared to other alkali carbonates M2CO3 (M = Li, Na, K), the stronger basicity of Cs2CO3 and the lower ionic potential of cesium ion can raise the effective concentration of the αACC intermediate, and thus the conversion of the αACC intermediate into the cesium salt of the TA can be achieved with high yield. 相似文献
105.
106.
In this paper, we present some necessary and sufficient conditions under which an irreducible polynomial is self-reciprocal (SR) or self-conjugate-reciprocal (SCR). By these characterizations, we obtain some enumeration formulas of SR and SCR irreducible factors of , , over , which are just open questions posed by Boripan et al. (2019). We also count the numbers of Euclidean and Hermitian LCD constacyclic codes and show some well-known results on Euclidean and Hermitian self-dual constacyclic codes in a simple and direct way. 相似文献
107.
This work deals with a study of the dynamic and buckling analysis of polymer hybrid composite(PHC) beam. The beam has variable thickness and is reinforced by carbon nanotubes(CNTs) and nanoclay(NC) simultaneously. The governing equations are derived based on the first shear deformation theory(FSDT). A three-phase HalpinTsai approach is used to predict the mechanical properties of the PHC. We focus our attention on the effect of the simultaneous addition of NC and CNT on the vibration and buckling analysis of the PHC beam with variable thickness. Also a comparison study is done on the sensation of three impressive parameters including CNT, NC weight fractions, and the shape factor of fillers on the mechanical properties of PHC beams,as well as fundamental frequencies of free vibrations and critical buckling load. The results show that the increase of shape factor value, NC, and CNT weight fractions leads to considerable reinforcement in mechanical properties as well as increase of the dimensionless fundamental frequency and buckling load. The variation of CNT weight fraction on elastic modulus is more sensitive rather than shear modulus but the effect of NC weight fraction on elastic and shear moduli is fairly the same. The shape factor values more than the medium level do not affect the mechanical properties. 相似文献
109.
AbstractIn the enthalpy relaxation of poly(vinyl chloride), a decrease in enthalpy upon the isothermal ageing was measured using the differential scanning calorimetry method as a function of ageing time (tA) and ageing temperature. The range of the ageing temperature was from 56?°C (Tg ? 25?°C) to 72?°C (Tg ? 9?°C) where Tg denotes the glass transition temperature. The limiting value of the decrease in enthalpy was determined by applying a stretched exponential function to the measured enthalpy data. The relaxation function (?) was derived from the measured enthalpy and the construction of a master curve was tried by shifting the ? ? tA curves of the respective ageing temperatures horizontally. Although there was no agreement between the shift factors (aT) and the relaxation times of the ? ? tA curves, the superposition was successfully constructed and the aT values obtained for the poly(vinyl chloride) sample were found to be comparable to those reported for viscoelastic experiments over a broad temperature range above and below Tg carried out for different polymers. The origin of the decrease in enthalpy was briefly discussed in terms of the chain dynamics in the isothermal condition. 相似文献
110.
The interactions of bubbles and coal particles in 600 kHz ultrasonic standing waves (USW) field has been investigated. A high-speed camera was employed to record the phenomena occurred under the USW treatment. The formation and behaviors of cavitation bubbles were analyzed. Under the driving of these cavitation bubbles, whose size is from several microns to dozens of microns, coal particles were aggregated and then attracted by large bubbles due to the acoustic radiation forces. The results of USW-assisted flotation show a significant improvement in recoveries at 600 kHz, which indicates that the interactions of bubbles and particles in the USW field are more efficient than that in the conventional gravitational field. Furthermore, the sound pressure distribution of the USW was measured and predicted by a hydrophone. The analysis of gravity and buoyancy, primary and secondary Bjerknes forces shows that bubble-laden particles can be attracted by the rising bubbles under large acoustic forces. This study highlights the potential for USW technology to achieve efficient bubble-particle interactions in flotation. 相似文献