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2.
Jiatian Chen Le Yang Ying Li Qinghua Hou Lanlan Li Peng Jin 《International journal of quantum chemistry》2019,119(16):e25961
Inorganic planar ring-shape molecules with 4n + 2 π electrons are always the focus of experimental synthesis and theoretical research due to their potential aromaticity and stability. In this work, the whole series of five-membered heterocycle monoanions X nY5-n− (X, Y = group 15 elements; n = 1-4) were thoroughly investigated by means of density functional theory calculations. They all have large formation energies and HOMO-LUMO gap energies, suggesting the potential thermodynamic and kinetic stability. Their aromaticities are comparable to that of typical aromatic hydrocarbons. Their thermal stabilities were firmly established by the ab initio molecular dynamics simulations. As most of them are predicted for the first time, their various spectra were simulated for experimental characterization. Furthermore, we demonstrate that these five-membered cyclic anions can be employed as η5-ligand to construct novel all-inorganic metallocenes, which may serve as the building blocks of low-dimensional nanomaterials. 相似文献
3.
An N. Le Ruiqi Liang Prof. Dr. Mingjiang Zhong 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(35):8177-8189
Mixed-graft block copolymers (mGBCPs) consist of two or more types of polymeric side chains grafted on a linear backbone in a random, alternating, or pseudo-alternating sequence. They can phase-separate with the backbone serving as the interface of the blocks, and the side chains dominate their self-assembly behavior. mGBCPs are an accessible polymer architecture for exploring the idea of encoding polymer properties through the macromolecular architecture, as there are two distinct structural components that can be tuned: the backbone and the side chains. In this Concept article, the current literature on the synthesis of mGBCPs is reviewed, and the advantages and disadvantages of each synthetic method are noted. The self-assembly of mGBCPs is also discussed where possible. Finally, directions for future research on mGBCP synthesis and self-assembly are suggested. 相似文献
4.
P Vincent A BrioudeC Journet S RabasteS.T Purcell J Le BrusqJ.C Plenet 《Journal of Non》2002,311(2):130-137
We report here the successful inclusion of carbon nanotubes (CNs) into a TiO2 matrix prepared by a sol-gel method. The presence of CNs in the sol-gel matrix and the structure of the film were analyzed principally by transmission electron microscopy. Complementary information about the behavior of embedded carbon nanotubes versus heat treatment and ion irradiation were obtained by X-ray photoelectron spectroscopy. The elaboration of an inorganic matrix containing embedded carbon nanotubes leads to a new nanocomposite. The possible applications of this nanocomposite are discussed. 相似文献
5.
P. Le Bars 《Journal of Combinatorial Theory, Series A》2006,113(8):1771-1782
The aggregate error locator is defined and a computation method is given. The aggregate error locator is then used in a type of Forney algorithm to compute the error values in the received words of a Ca,b algebraic geometry code. 相似文献
6.
从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测 相似文献
7.
O. Perru F. Ibrahim O. Bajeat C. Bourgeois F. Clapier E. Cottereau C. Donzaud M. Ducourtieux S. Galès D. Guillemaud-Mueller C. Lau H. Lefort F. Le Blanc A. C. Mueller J. Obert N. Pauwels J. C. Potier F. Pougheon J. Proust B. Roussière J. Sauvage O. Sorlin D. Verney 《Physics of Atomic Nuclei》2003,66(8):1421-1427
The PARRNe facility has been used to produce neutron-rich isotopes 83,84Gaby the ISOL method. Their decay has been studied, and β-γ coincidence and γ-γ coincidence data were collected as a function of time. The first two excited levels in 83Ge and the first excited level in 84Ge have been measured for the first time. 相似文献
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9.
Flowing and static gas-phase samples of HNO3 in O2 and N2 were analyzed by long-path ultraviolet/visible (UV/VIS) spectroscopy to reveal the presence of both NO2 and NO3, the concentrations of which were calculated using differential absorption cross sections. NO2 is produced predominantly by the heterogeneous decomposition of HNO3, whereas NO3 is generated in the gas phase by the thermal decomposition of N2O5, a product of the self-disproportionation of liquid HNO3. © 1993 John Wiley & Sons, Inc. 相似文献
10.
We consider an optimal growth (multi-sector) model with nonconvex technology. Using the Clarke results on generalized gradients, we prove that the value function has left and right derivatives with respect to the initial capital stock, without requiring supermodularity assumptions. 相似文献