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排序方式: 共有1149条查询结果,搜索用时 234 毫秒
141.
Olga A. Zakurdaeva Andrey F. Asachenko Maxim A. Topchiy Sergey V. Nesterov 《Journal of Radioanalytical and Nuclear Chemistry》2018,316(2):535-541
Small size benzo-substituted crown ethers are attractive complexing agents for lithium isotope separation by solvent extraction. Low transfer of the crown ethers from solvent to water is a key point for applicability of the extractants. In the present study, 9- and 12-membered crown ethers were synthesized, and their distribution between chloroform and water was studied. Polyether ring size, benzene substituents and addition of LiCl to water were found to effect on distribution constants. Low losses of the macrocycles were observed at single-stage contact with aqueous phase. However, these losses should be taken into account in the design of multistage processes for the preparation of highly enriched lithium isotopes. 相似文献
142.
Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach
Polo C.-H. Lam Ruben Abagyan Maxim Totrov 《Journal of computer-aided molecular design》2018,32(1):187-198
Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations. The success of ensemble docking often requires the careful selection of complementary protein conformations, through docking and scoring of known co-crystallized ligands. False positives, in which a ligand in a wrong pose achieves a better docking score than that of native pose, arise as additional protein conformations are added. In the current study, we developed a new ligand-biased ensemble receptor docking method and composite scoring function which combine the use of ligand-based atomic property field (APF) method with receptor structure-based docking. This method helps us to correctly dock 30 out of 36 ligands presented by the D3R docking challenge. For the six mis-docked ligands, the cognate receptor structures prove to be too different from the 40 available experimental Pocketome conformations used for docking and could be identified only by receptor sampling beyond experimentally explored conformational subspace. 相似文献
143.
近年路易斯酸B(C6F5)3催化的醛酮还原及胺化反应研究表明,缺电子的路易斯酸B(C6F5)3也可以作为一种"耐水"的催化剂在"有水"条件下进行催化反应.这些研究成果对进一步扩展受限路易斯酸碱对(FLPs)化学的研究领域和应用前景提供了更多可能.本文以硅烷作为还原剂,在路易斯酸B(C6F5)3催化下可在温和条件下实现醛与烷基羟胺类化合物的直接还原胺化反应,并且在还原过程中N-O键不会发生断裂,可中等至高产率地制备各种烷氧基取代的羟胺衍生物.对反应机理研究发现,在中性条件下苯甲醛与苄氧基羟胺的反应仅得到缩合中间产物肟醚,而在HCl或过量H2O的参与下苯甲醛与苄氧基羟胺的直接还原胺化均可顺利进行;对反应机理的研究表明苄氧基羟胺会与路易斯酸硼烷在过量H2O的参与下发生质子化,在硅烷的作用下转化成具有一定还原性的"硼氢化胺盐"活性中间体并进而促使中间产物肟醚的还原.对醛与羟胺的直接还原胺化反应研究表明,在"有水"条件下路易斯酸B(C6F5)3不仅仅是一种"耐水"的催化剂,在某些反应中水可能直接影响着催化反应,尤其是对醛酮的直接还原胺化反应.因此,继续深入研究有"水"条件下路易斯酸硼烷参与的催化反应机理不仅对FLPs化学的发展至关重要,对其他相应催化体系的研究也具有重要的参考价值. 相似文献
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The Role of Torsional Dynamics on Hole and Exciton Stabilization in π‐Stacked Assemblies: Design of Rigid Torsionomers of a Cofacial Bifluorene 下载免费PDF全文
Dr. Denan Wang Dr. Maxim V. Ivanov Dr. Damian Kokkin John Loman Jin‐Zhe Cai Prof. Scott A. Reid Prof. Rajendra Rathore 《Angewandte Chemie (International ed. in English)》2018,57(27):8189-8193
Exciton and charge delocalization across π‐stacked assemblies is of importance in biological systems and functional polymeric materials. To examine the requirements for exciton and hole stabilization, cofacial bifluorene ( F 2) torsionomers were designed, synthesized, and characterized: unhindered (model) Me F 2, sterically hindered tBu F 2, and cyclophane‐like C F 2, where fluorenes are locked in a perfect sandwich orientation via two methylene linkers. This set of bichromophores with varied torsional rigidity and orbital overlap shows that exciton stabilization requires a perfect sandwich‐like arrangement, as seen by strong excimeric‐like emission only in C F 2 and Me F 2. In contrast, hole delocalization is less geometrically restrictive and occurs even in sterically hindered tBu F 2, as judged by 160 mV hole stabilization and a near‐IR band in the spectrum of its cation radical. These findings underscore the diverse requirements for charge and energy delocalization across π‐stacked assemblies. 相似文献
148.
High‐Pressure Synthesis of a Nitrogen‐Rich Inclusion Compound ReN8⋅x N2 with Conjugated Polymeric Nitrogen Chains 下载免费PDF全文
Dr. Maxim Bykov Dr. Elena Bykova Egor Koemets Timofey Fedotenko Georgios Aprilis Dr. Konstantin Glazyrin Dr. Hanns‐Peter Liermann Dr. Alena V. Ponomareva Johan Tidholm Dr. Ferenc Tasnádi Prof. Dr. Igor A. Abrikosov Prof. Dr. Natalia Dubrovinskaia Prof. Dr. Leonid Dubrovinsky 《Angewandte Chemie (International ed. in English)》2018,57(29):9048-9053
A nitrogen‐rich compound, ReN8?x N2, was synthesized by a direct reaction between rhenium and nitrogen at high pressure and high temperature in a laser‐heated diamond anvil cell. Single‐crystal X‐ray diffraction revealed that the crystal structure, which is based on the ReN8 framework, has rectangular‐shaped channels that accommodate nitrogen molecules. Thus, despite a very high synthesis pressure, exceeding 100 GPa, ReN8?x N2 is an inclusion compound. The amount of trapped nitrogen (x) depends on the synthesis conditions. The polydiazenediyl chains [?N=N?]∞ that constitute the framework have not been previously observed in any compound. Ab initio calculations on ReN8?x N2 provide strong support for the experimental results and conclusions. 相似文献
149.
Bakulin AA Martyanov DS Paraschuk DY Pshenichnikov MS van Loosdrecht PH 《The journal of physical chemistry. B》2008,112(44):13730-13737
The charge photogeneration and early recombination in MEH-PPV-based charge-transfer complexes (CTCs) and in MEH-PPV/PCBM blend as a reference are studied by ultrafast visible-pump-IR-probe spectroscopy. After excitation of the CTC band, an immediate (<100 fs) electron transfer is observed from the polymer chain to the acceptor with the same yield as in the MEH-PPV/PCBM blend. The forward charge transfer in the CTCs is followed by an efficient (approximately 95%) and fast (<30 ps) geminate recombination. For comparison, the recombination efficiency obtained in the MEH-PPV/PCBM blend does not exceed a mere 50%. Polarization-sensitive experiments demonstrate high (approximately 0.3) values of transient anisotropy for the CTCs polaron band. In contrast, in the MEH-PPV/PCBM blend the dipole moment orientation of the charge-induced transition is less correlated with the polarization of the excitation photon. According to these data, photogeneration and recombination of charges in the CTCs take place locally (i.e., within a single pair of a polymer conjugation segment and an acceptor) while in the MEH-PPV/PCBM blend exciton migration precedes the separation of charges. Results of the ultrafast experiments are supported by photocurrent measurements on the corresponding MEH-PPV/acceptor photodiodes. 相似文献
150.