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91.
Back Cover: Selective Aromatic Hydroxylation with Dioxygen and Simple Copper Imine Complexes (Chem. Eur. J. 33/2015) 下载免费PDF全文
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93.
《Mendeleev Communications》2022,32(4):467-470
Isomeric forms of indoline spiropyrans show unusual behavior compared with similar compounds, according to experimental data. DFT modeling for gas phase was made to consider the simplest case without environmental effects, which revealed the intramolecular reasons for occurrence of ring opening reaction depending on the particular structure of the compound. The questions of charge redistributions, the changes of geometry and chemical bonds in the structures are also discussed. 相似文献
94.
Anh N. Hong Diana Luong Mohammed Alghamdi Wei-Cheng Liao Weiyi Zhang Emily Kusumoputro Yichong Chen Prof. P. Alex Greaney Prof. Yongtao Cui Prof. Jing Shi Prof. Xianhui Bu Prof. Boniface P. T. Fokwa Prof. Pingyun Feng 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(52):e202201576
Two new rod-packing metal–organic frameworks (RPMOF) are constructed by regulating the in situ formation of the capping agent. In CPM-s7, carboxylate linkers extend 1D manganese-oxide chains in four additional directions, forming 3D RPMOF. The substitution of Mn2+ with a stronger Lewis acidic Co2+, leads to an acceleration of the hydrolysis-prone sulfonate linker, resulting in presence of sulfate ions to reduce two out of the four carboxylate-extending directions, and thus forming a new 2D rod-packing CPM-s8. Density functional theory calculations and magnetization measurements reveal ferrimagnetic ordering of CPM-s8, signifying the potential of exploring 2D RPMOF for effective low-dimensional magnetic materials. 相似文献
95.
Dr. Manussada Ratanasak Takumi Murata Taishin Adachi Prof. Jun-ya Hasegawa Prof. Tadashi Ema 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(58):e202202210
BPh3 catalyzes the N-methylation of secondary amines and the C-methylenation (methylene-bridge formation between aromatic rings) of N,N-dimethylanilines or 1-methylindoles in the presence of CO2 and PhSiH3; these reactions proceed at 30–40 °C under solvent-free conditions. In contrast, B(C6F5)3 shows little or no activity. 11B NMR spectra suggested the generation of [HBPh3]−. The detailed mechanism of the BPh3-catalyzed N-methylation of N-methylaniline ( 1 ) with CO2 and PhSiH3 was studied by using DFT calculations. BPh3 promotes the conversion of two substrates (N-methylaniline and CO2) into a zwitterionic carbamate to give three-component species [Ph(Me)(H)N+CO2−⋅⋅⋅BPh3]. The carbamate and BPh3 act as the nucleophile and Lewis acid, respectively, for the activation of PhSiH3 to generate [HBPh3]−, which is used to produce key CO2-derived species, such as silyl formate and bis(silyl)acetal, essential for the N-methylation of 1 . DFT calculations also suggested other mechanisms involving water for the generation of [HBPh3]− species. 相似文献
96.
基于密度泛函理论,采用广义梯度近似法,研究了黄铜矿结构AgAlSe2在高压下的晶体结构、晶格动力学稳定性与电子结构.结果显示:在0 GPa时AgAlSe2的晶格参数与实验值吻合,在13.9 GPa附近,质量密度、Se-Ag键长、Se-Al键长、晶格常数a突然增大,相对晶胞体积V/V0、晶格常数c突然减小,声子谱出现虚频,结构变得不稳定,带隙发生突变,数值呈减小趋势.表明AgAlSe2晶体在13.9 GPa附近发生结构相变.该研究为AgAlSe2晶体在理论上所能承受的高压提供信息支撑. 相似文献
97.
98.
Understanding water reduction towards H2 generation is crucial to overcome today's renewable energy obstacles. Previous studies have shown the superior H2 production performances of Cobalt based penta-pyridyl (CoaPPy) and tetra-pyridyl (CoaTPy) complexes in solution. We investigate H2 production cycles of CoaPPy and CoaTPy complexes immersed in water solution by means of Ab-initio Molecular Dynamics and Density Functional Theory. We monitor dynamic properties of the systems, solvent response and structural changes occurring in the catalysts, by simulating all intermediate steps of the H2 production cycle. Reduction free energies and reorganization energies are calculated. Our results show that, following the first electron injection, H2 production proceeds with the singlet spin state. Following the first electron insertion, we observe a significant rearrangement of the hydrogen bonding network in the first solvation shell. The cobalt center turns out to be more accessible for the surrounding water molecules in the case of CoaTPy at all the intermediate steps, which explains its higher catalytic performance over CoaPPy. Following the first reduction reaction, a larger gain in reduction free energy is estimated for CoaTPy with respect to CoaPPy, with a difference of 0.14 eV, in line with the experiments. For the second reduction, instead, CoaPPy shows more negative reduction potential, by 0.41 eV. 相似文献
99.
《Physics letters. A》2020,384(28):126725
Everettian Quantum Mechanics, or the Many Worlds Interpretation, lacks an explanation for quantum probabilities. We show that the values given by the Born rule equal projection factors, describing the contraction of Lebesgue measures in orthogonal projections from the complex line of a quantum state to eigenspaces of an observable. Unit total probability corresponds to a complex Pythagorean theorem: the measure of a subset of the complex line is the sum of the measures of its projections on all eigenspaces.Postulating the existence of a continuum infinity of identical quantum universes, all with the same quasi-classical worlds, we show that projection factors give relative amounts of worlds. These appear as relative frequencies of results in quantum experiments, and play the role of probabilities in decisions and inference. This solves the probability problem of Everett's theory, allowing its preferred basis problem to be solved as well, and may help settle questions about the nature of probability. 相似文献
100.
研究了背电极金属Al膜上二维ZnO:Al光栅的制备及其反射光谱特性.在厚度为300 nm的Al膜上溅射80 nm ZnO:Al薄膜,旋涂AZ5206光刻胶,用波长为325 nm的激光进行光刻制作光栅掩模.采用溶脱-剥离法在Al衬底上制备周期(624~1250 nm)和槽深(100~300 nm)可独立调控的ZnO:Al二维光栅.表面形貌采用原子力显微镜和扫描电镜观察,反射光谱用带积分球的分光光度计测试,双向反射分布函数用散射仪测量.结果表明,300 nm Al膜上织构二维ZnO:Al光栅背电极结构,当光栅槽深为228 nm,周期从624 nm增加到986 nm时,背电极总反射率、漫反射率以及雾度均随光栅周期增大而显著增加,而当周期从986 nm增加到1250 nm时,总反射率、漫反射率以及雾度略有增加.双向反射分布函数测试结果进一步证实了上述实验结果,即随着周期增大,漫反射峰值越大,衍射峰个数也增多.提示背反电极上槽深为228 nm、周期为986 nm的二维ZnO:Al光栅具有较好的散射效果,其中漫反射占总反射的百分比为45%. 相似文献