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1.
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
2.
A Savitzky–Golay filtering for smoothing and peak search written in Python is presented in this paper alongside its applications in the list-mode digital data acquisition dual gamma–gamma coincidence bismuth germanate (BGO) detector. The study has demonstrated that the software provides a reliable and effective way to quantify trace amounts of 22Na and 7Be in aerosol samples collected at Resolute Bay, Canada with a critical limit of 3 mBq and 5 Bq respectively for a 20 h counting interval, which are believed to be the inherent limitations of the dual-BGO system.
相似文献3.
运用群论及原子分子反应静力学方法,推导了XY(H,Li,Na)分子基态的电子态及相应的离解极限.并采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD)优化计算了XY(H,Li,Na)分子基态的平衡结构、振动频率和离解能.使用QCISD/6-311++G(3df,3pd)方法,对XY(H,Li,Na)分子基态进行了单点能扫描计算,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωexe),计算结果与实验数据符合得相当好. 相似文献
4.
采用甚高频等离子体增强化学气相沉积技术制备了系列微晶硅薄膜太阳电池,指出了气体总流量和背反射电极的类型对电池性能参数的影响.电池的I-V测试结果表明:随反应气体总流量的增加,对应电池的短路电流密度、开路电压和填充因子都有很大程度的提高,结果使得电池的光电转换效率得以提高.另外,ZnO/Ag/Al背反射电极能明显提高电池的短路电流密度,进而也提高了电池的光电转换效率.对气体总流量和背反射电极类型影响电池效率的原因进行了分析.
关键词:
微晶硅薄膜太阳电池
气体流量
ZnO/Ag/Al背反射电极 相似文献
5.
6.
Geng Sheng WANG 《数学学报(英文版)》2005,21(5):1005-1014
This work is concerned with Pontryagin's maximum principle of optimal control problems governed by some non-well-posed semilinear heat equations. A type of approach to the non-well-posed optimal control problem is given. 相似文献
7.
8.
Settling of a large solid particle in bioconvection flow caused by gyrotactic microorganisms is investigated. The particle is released from the top of the bioconvection chamber; its settling pattern depends on whether it is released in the centre of the bioconvection plume or at its periphery. The Chimera method is utilized; a subgrid is generated around a moving particle. The method suggested by Liu and Wang (Comput. Fluid 2004; 33 :223–255) is further developed to account for the presence of a moving boundary in the streamfunction‐vorticity formulation using the finite‐difference method. A number of cases for different release positions of the particle are computed. It is demonstrated that bioconvection can either accelerate or decelerate settling of the particle depending on the initial position of the particle relative to the plume centre. It is also shown that the particle impacts bioconvection plume by changing its shape and location in the chamber. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
9.
江汉平原上空QTEC变化特征的统计分析 总被引:1,自引:0,他引:1
提出了一种观测台网用多接收机性能一致性的标定方法,并利用江汉平原GPS接收台网的观测数据,分析了该地区上空QTEC的日变化、季节变化、年变化和逐年变化的统计特征.标定结果表明,不同接收机之间的仪器偏差是从双频GPS卫星信标推算QTEC的主要误差来源之一,必须校正.统计分析证实,江汉平原上空QTEC的日变化特征同时受电离层和等离子层控制,其年变化以半年周期为主,峰值和谷值分别出现在两分点和两至点附近,QTEC值的逐年变化从太阳活动峰年到低年逐年下降,与以太阳黑子数为代表的太阳活动密切相关. 相似文献
10.
F. R. Ling B. Wang T. Geng S. Q. Fang W. Yuan D. D. Teng C. X. Guan 《Optics & Laser Technology》2004,36(7):541-544
In this paper experimental studies of nonvolatile photorefractive holographic recording in Ce:Cu:LiNbO3 crystals doped with Sc(0,1,2,3 mol%) were carried out. The Sc:Ce:Cu:LiNbO3 crystals were grown by the Czochralski method and oxidized in Nb2O5 powders. The nonvolatile holographic recording in Sc:Ce:Cu:LiNbO3 crystals was realized by the two-photon fixed method. We found that the recording time of Sc:Ce:Cu:LiNbO3 crystal became shorter with the increase of Sc doping concentration, especially doping with Sc(3 mol%), which exceeds the so-called threshold, and there was little loss of nonvolatile diffraction efficiencies between Sc(3 mol%):Ce:Cu:LiNbO3 and Ce:Cu:LiNbO3 crystals. 相似文献