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排序方式: 共有3780条查询结果,搜索用时 22 毫秒
1.
Dr. Yolimar Gil Dr. Alejandro Castro-Alvarez Dr. Pablo Fuentealba Prof. Evgenia Spodine Dr. Daniel Aravena 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(48):e202200336
Enhancement of axial magnetic anisotropy is the central objective to push forward the performance of Single-Molecule Magnet (SMM) complexes. In the case of mononuclear lanthanide complexes, the chemical environment around the paramagnetic ion must be tuned to place strongly interacting ligands along either the axial positions or the equatorial plane, depending on the oblate or prolate preference of the selected lanthanide. One classical strategy to achieve a precise chemical environment for a metal centre is using highly structured, chelating ligands. A natural approach for axial-equatorial control is the employment of macrocycles acting in a belt conformation, providing the equatorial coordination environment, and leaving room for axial ligands. In this review, we present a survey of SMMs based on the macrocycle belt motif. Literature systems are divided in three families (crown ether, Schiff-base and metallacrown) and their general properties in terms of structural stability and SMM performance are briefly discussed. 相似文献
2.
采用量子统计系综理论,研究了基态NO分子宏观气体摩尔熵、摩尔内能、摩尔热容等热力学性质.首先应用课题组前期建立的变分代数法(variational algebraic method, VAM)计算获得了基态NO分子的完全振动能级,得到的VAM振动能级作为振动部分,结合欧拉-麦克劳林渐进展开公式的转动贡献,应用于经典的热力学与统计物理公式中,从而计算得到了1000-5000 K温度范围内NO宏观气体的摩尔内能、摩尔熵和摩尔热容.将不同方法计算得到的摩尔热容结果分别与实验值进行比较,结果表明基于VAM完全振动能级获得的结果优于其他方法获得的理论结果.振动部分采用谐振子模型对无限能级求和计算热力学性质的方法有一定的局限性,应当使用有限的完全振动能级进行统计求和. 相似文献
3.
Yuta Yamamoto Shogo Nakano Fumio Seki Yasuteru Shigeta Sohei Ito Hiroaki Tokiwa Makoto Takeda 《Molecules (Basel, Switzerland)》2021,26(5)
Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the n-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown, partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables the formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable the determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility. 相似文献
4.
为了研究史密斯-帕塞尔自由电子激光的输出频率和光栅槽深、光栅槽长、光栅槽宽的关系,对于基于矩形光栅的史密斯-帕塞尔自由电子激光利用粒子模拟软件进行模拟和理论分析。首先,利用粒子模拟软件模拟对于基于矩形光栅的史密斯-帕塞尔自由电子激光进行了研究,发现史密斯-帕塞尔自由电子激光的输出频率随光栅槽深、光栅槽长、光栅槽宽的增大而减少。接着,对史密斯-帕塞尔自由电子激光的光栅槽进行了理论分析,发现每个光栅槽都可以等效为一个LC谐振电路,并发现在史密斯-帕塞尔自由电子激光中存在两种辐射,一种是史密斯-帕塞尔辐射,另一种是LC振荡辐射。最后,对光栅槽的LC振荡辐射进行了估算,发现史密斯-帕塞尔自由电子激光输出频率的模拟值与光栅槽的LC振荡辐射估算值的数量级均为102 GHz,且变化规律上一致。据此推测决定史密斯-帕塞尔自由电子激光输出频率的应该是光栅槽,而不是谐振腔。 相似文献
5.
Bijian Lan Chunming Liu Xiang Yin Hua Zhang Wei Xu Zhongyi Hua 《Frontiers of Chemistry in China》2006,1(3):296-299
Organic materials of D-π-A type MR-X (MR-1: p-dimethylaminophenylethenetrica-rbonitrile and MR-2: p-diphenylaminophenylethene tricarbonitrile) were designed and synthesized. The device with a sandwich structure shows good
rectificative phenomena. The highest rectification ratio 10000 was achieved in device Cu/MR-1/Ag, and about 100 in other device
M/MR-X/M (M: Cu, Ag). It has been found that rectificative phenomena exist only in the atmosphere-liquid interface region
by means of liquid adsorption, and electric field could help form the oriented molecular film.
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Translated from Journal of Fudan University (Natural Science), 2005, 44(4) (in Chinese) 相似文献
6.
The paper discusses the applicability of quasi-crystalline approximation to describing the thermal motion of water molecules in their normal and supercooled states. The problem is subjected to the critical analysis of experimental data on incoherent scattering of slow neutrons based on theories developed by Singwi-Sjolander [1] and Oskotsky [2] modified to duly take into account the limited applicability range of diffusion approximation. The applicability conditions of quasi-crystalline approximation are shown to be consistently satisfied only when water is in supercooled state and within a narrow temperature range above the melting temperature. 相似文献
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10.
The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12[Cu-(CH3CN) +
2Cl−]5 has been studied by a density functional approach. Geometrical optimization of the three basic structural units of the molecule
is performed with Amsterdam Density Functional Program. The results are in agreement with the experiment. Localized MO’s obtained
by Boys-Foster method give a clear picture of the chemical bonding in this molecule. The reason why CuCl can react with Cp*FeP5 in solvent CH3CN to form the fullerene-like molecule is explained in terms of the soft-hard Lewis acid base theory and a new concept of
covalence. 相似文献