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91.
使用密度泛函B3LYP方法,在6-31G*和6-311+G**基组水平上计算中性和阳离子丁酮团簇(CH_3COC_2H_5)_n和(CH_3COC_2H_5)_n~+(n 7)的稳定结构,并比较不同尺寸团簇之间的相对稳定性.中性和阳离子丁酮团簇的结构具有相似性:n=3—7时,组成团簇的丁酮的平均几何参数基本相同,单环结构最稳定;随着团簇尺寸的增加,双环结构的稳定性逐渐上升.通过平均结合能、一阶差分能、HOMO-LUMO能隙等计算分析可知:在所研究的各种尺寸团簇中,(CH_3COC_2H_5)_3是最稳定的中性团簇,与实验中的最强峰对应;(CH_3COC_2H_5)_4~+是最稳定的阳离子团簇.通过电离能计算得到丁酮分子的垂直电离能为9.535 eV与实验值相符,同时证明中性和阳离子丁酮二元团簇的结构变化较大.研究结果为实验中丁酮团簇碎片离子的形成机理提供一定的理论依据,并且为进一步研究酮类分子团簇的生长规律提供有价值的信息. 相似文献
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93.
以正硅酸乙酯(TEOS)为硅源,采用酸碱二步催化溶胶-凝胶法,结合超临界干燥技术制备了超低密度SiO2气凝胶,最低密度为3.4 mg/cm3;进一步结合成型工艺,在解决了模具设计和脱模技术后制备了具有不同密度的柱状和微型套筒样品,密度10~50 mg/cm3。研究了水、催化剂、稀释剂对二步溶胶-凝胶过程的影响,获得了制备低密度SiO2气凝胶的最佳条件。利用扫描电镜、孔径分布及比表面积测试仪等对SiO2气凝胶微结构进行了研究。结果表明,获得的超低密度SiO2气凝胶具有较好的纳米网络,平均孔径18.9 nm,还具有高比表面积898 9 m2/g。 相似文献
94.
Metal-catalyzed enantioselective allylation, which involves the substitution of allylic metal intermediates with a diverse range of different nucleophiles or S(N)2'-type allylic substitution, leads to the formation of C-H, -C, -O, -N, -S, and other bonds with very high levels of asymmetric induction. The reaction may tolerate a broad range of functional groups and has been applied successfully to the synthesis of many natural products and new chiral compounds. 相似文献
95.
A scheme for teleporting an unknown N-particle entangled W state is proposed via entanglement swapping. In this scheme, N maximally entangled particle pairs are used as quantum channel. As a special case, the teleportation of an unknown four-particle entangled W state is studied. 相似文献
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97.
Yan Zhan Yang Wang Qunfeng Cheng Chang Li Kaixuan Li Huizeng Li Jingsong Peng Bo Lu Yu Wang Yanlin Song Lei Jiang Mingzhu Li 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(46):16608-16614
Extensive applications for photodetectors have led to demand for high‐responsivity polarization‐sensitive light detection. Inspired by the elaborate architecture of butterfly Papilio paris, a 1D nanograting bonded porous 2D photonic crystal perovskite photodetector (G‐PC‐PD) using a commercial DVD master and 2D crystalline colloidal arrays template was fabricated. The coupling effect from grating diffraction and reflection of the PC stopband renders the enhanced light harvesting of G‐PC‐PD. The porous scaffold and nanoimprinting process afford a highly crystalline perovskite film. White light responsivity and detectivity of G‐PC‐PD are up to 12.67 A W?1 and 3.22×1013 Jones (6~7 times that of a pristine perovskite photodetector). The highly ordered nanograting arrays of G‐PC‐PD enable polarization‐sensitive light detection with a rate of ?0.72 nA deg?1. This hierarchical perovskite integrated nanograting and 2D PC architecture opens a new avenue to high‐performance optoelectronic devices. 相似文献
98.
You-Min Ying Zha-Jun Zhan Zhi-Shan Ding Wei-Guang Shan 《Chemistry of Natural Compounds》2011,47(4):541-544
A chemical study of metabolites of the strain Penicillium sp. P-1, an endophyte from the stems of Huperzia serrata, furnished a new chromone derivative, (2S)-2,3-dihydro-7-hydroxy-6,8-dimethyl-2-[(E)-prop-1-enyl]- chroman-4-one (1), an enantiomer of a known compound, and seven known compounds 2–8. The structure and absolute configuration of 1 were established using spectroscopic methods, including extensive 2D NMR and CD analyses. Cytotoxic activity of compounds
1–3 against HeLa and HepG2 cell lines were evaluated, in which compounds 2 and 3 exhibited marked cytotoxic activity against HeLa cells. 相似文献
99.
Zhan W Jiang Y Sharma S Brodie PJ Bane S Kingston DG Liotta DC Snyder JP 《Chemistry (Weinheim an der Bergstrasse, Germany)》2011,17(52):14792-14804
A series of conformationally restrained epothilone analogues with a short bridge between the methyl groups at C6 and C8 was designed to mimic the binding pose assigned to our recently reported EpoA-microtubule binding model. A versatile synthetic route to these bridged epothilone analogues has been successfully devised and implemented. Biological evaluation of the compounds against A2780 human ovarian cancer and PC3 prostate cancer cell lines suggested that the introduction of a bridge between C6-C8 reduced potency by 25-1000 fold in comparison with natural epothilone D. Tubulin assembly measurements indicate these bridged epothilone analogues to be mildly active, but without significant microtubule stabilization capacity. Molecular mechanics and DFT energy evaluations suggest the mild activity of the bridged epo-analogues may be due to internal conformational strain. 相似文献
100.
Enhanced Electrochemical Performances of LiFePO4/C via V and F Co-doping for Lithium-Ion Batteries 下载免费PDF全文
Based on the method of in situ polymerization synthesis combined with two-step sinter-ing process, LiFe1-xVx(PO4)(3-y)/3Fy/C was prepared. The e ects of V and F co-doping on the structure, morphology, and electrochemical performances of LiFePO4/C were in-vestigated by X-ray di raction, Fourier transform infrared spectra, scanning electron mi-croscope, charge/discharge tests, and electrochemical impedance spectroscopy, respectively. The results indicated that the V and F co-doping did not destroy the olivine structure of LiFePO4/C, but it can stabilize the crystal structure, decrease charge transfer resistance, enhance Li ion di usion velocity, further improve its cycling and high-rate capabilities of LiFePO4/C. 相似文献