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排序方式: 共有847条查询结果,搜索用时 15 毫秒
1.
Shantaram Kothavale Kyung Hyung Lee Prof. Jun Yeob Lee 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(4):845-852
Two efficient thermally activated delayed fluorescent (TADF) emitters were developed by utilizing CN-modified imidazopyridine as an acceptor unit. The CN-modified imidazopyridine acceptor was combined with either an acridine donor or a phenoxazine donor through a phenyl linker to produce two TADF emitters, Ac-CNImPy and PXZ-CNImPy. The acridine-based Ac-CNImPy emitter exhibited sky-blue emission with a CIE coordinate of (0.18, 0.38), whereas the phenoxazine-donor-based PXZ-CNImPy showed greenish-yellow emission with a CIE coordinate of (0.32, 0.58). A high photoluminescence quantum yield of 80 % was observed for the PXZ-CNImPy emitter compared with 40 % for the Ac-CNImPy emitter. Organic light-emitting diodes based on the PXZ-CNImPy emitter demonstrated high external quantum efficiency of 17.0 %. Hence, the CN-modified imidazopyridine unit can be considered as a useful electron acceptor for the future design of highly efficient TADF emitters. 相似文献
2.
Natalia Novikova Mikhail Kovalchuk Nina Stepina Radmir Gaynutdinov Elena Chukhrai Eleonora Yurieva 《Journal of synchrotron radiation》2015,22(4):1001-1007
The X‐ray standing‐wave method was applied to study the elemental composition and molecular organization of ordered protein films of alkaline phosphatase exposed to different xenobiotics (drug compounds, lead). Binding of metal ions from triply distilled water to protein molecules has been experimentally observed. Definite differences in the arrangement of impurity metal ions in the films have been established. The considerable enhancement of protein–metal interactions is attributed to partial rearrangement of the protein native structure, induced by xenobiotics. 相似文献
3.
Carlos Bornes Dr. Dusan Stosic Prof. Dr. Carlos F. G. C. Geraldes Prof. Dr. Svetlana Mintova Prof. Dr. João Rocha Dr. Luís Mafra 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(64):e202201795
The identification of acid and nonacid species at the external surface of zeolites remains a major challenge, in contrast to the extensively-studied internal acid sites. Here, it is shown that the synthesis of zeolite ZSM-5 samples with distinct particle sizes, combined with solid-state NMR and computational studies of trimethylphosphine oxide (TMPO) adsorption, provides insight into the chemical species on the external surface of the zeolite crystals. 1H–31P HETCOR NMR spectra of TMPO-loaded zeolites exhibit a broad correlation peak at δP ∼35–55 ppm and δH ∼5–12 ppm assigned to external SiOH species. Pore-mouth Brønsted acid sites exhibit 31P and 1H NMR resonances and adsorption energies close to those reported for internal acid sites interacting with TMPO. The presence of an external tricoordinate Al-Lewis site interacting strongly with TMPO is suggested, resulting in 31P resonances that overlap with the peaks usually ascribed to the interaction of TMPO with Brønsted sites. 相似文献
4.
当周期激励频率远小于系统固有频率时,会存在快慢耦合效应,与单项激励不同,参外联合激励不仅会导致快子系统平衡曲线和分岔行为的复杂化,也会产生一些特殊的非线性现象,为此,本文以两耦合Hodgkin-Huxley细胞模型为例,引入周期参外联合激励,探讨在频域不同尺度耦合时该系统的簇发振荡的特点及其分岔机制.通过建立相应的快慢子系统,得到慢变参数变化下的快子系统的各种分岔模式以及相应的分岔行为,结合转换相图,揭示耦合系统随激励幅值变化时的动力学行为及其机理.研究表明,在激励幅值较小时,系统表现为概周期振荡,两频率分别近似于快子系统平衡曲线由Hopf分岔引起的两稳定极限环的振荡频率.概周期解随激励幅值的增加进入簇发振荡,导致这些簇发振荡的主要原因是在慢变参数变化的部分区间内,存在唯一稳定的平衡曲线,使得系统的轨迹逐渐趋向该平衡曲线,产生沉寂态,并随着慢变参数的变化,由分岔进入激发态.同时,快子系统中参与簇发振荡的稳定吸引子随激励幅值的变化也会不同,导致不同形式的簇发振荡.另外,与单项激励下的情形不同,联合激励时快子系统的部分稳定吸引子掩埋在其它稳定吸引子内,从而失去对簇发振荡的影响. 相似文献
5.
构造了简单的体外预应力梁的摩擦单元,摩擦单元位于转向块和体外筋之间的角平分线上,能模拟转向块和体外筋之间的有摩擦或无摩擦滑移。考虑混凝土、钢筋和体外筋应力-应变的非线性关系,采用梁截面弯矩-轴力-曲率的三折线模型,探讨了体外预应力梁的性能。对简支梁和连续梁的不同因素进行计算,包括不同摩擦系数、不同体外筋和钢筋面积、不同偏心距以及对称和非对称荷载形式。计算结果表明,对于简支梁和对称荷载下的连续梁,承载力的摩擦效应可以忽略,最大预应力增量和挠度的摩擦效应不宜忽略,最小预应力增量的摩擦效应明显;对于非对称荷载下的连续梁,承载力、最大和最小预应力增量以及挠度的摩擦效应不可忽略。 相似文献
6.
An implicit account of the solvent effect can be carried out using traditional static quantum chemistry calculations by applying an external electric field to the studied molecular system. This approach allows one to distinguish between the effects of the macroscopic reaction field of the solvent and specific solute–solvent interactions. In this study, we report on the dependence of the simulation results on the use of the polarizable continuum approximation and on the importance of the solvent effect in nonpolar solvents. The latter was demonstrated using experimental data on tautomeric equilibria between the pyridone and hydroxypyridine forms of 2,6-di-tert-butyl-4-hydroxy-pyridine in cyclohexane and chloroform. 相似文献
7.
Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its 31P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this 31P chemical shift. This approach has been tested on a variety of the metals of groups 8–12 and molecular structures. General recommendations for appropriate basis sets are reported. 相似文献
8.
HU Yuan-tai 《应用数学和力学(英文版)》2005,26(8):996-1006
IntroductionRecently much attention has been paid to Green’s functions[1 -7]for anisotropic mediabecause of their important applications in boundary element methods used widely inengineering analysis. Generally speaking, it is relatively easy to obtain G… 相似文献
9.
Turbulence,vortex and external explosion induced by venting 总被引:2,自引:0,他引:2
The process of explosion venting to air in a cylindrical vent vessel connected to a duct, filling with a stoichiometric methane-oxygen gas mixture, was simulated numerically by using a colocated grid SIMPLE scheme based on k-epsilon turbulent model and Eddydissipation combustion model. The characteristics of the combustible cloud, flame and pressure distribution in the external flow field during venting were analyzed in terms of the predicted results. The results show that the external explosion is generated due to violent turbulent combustion in the high pressure region within the external combustible cloud ignited by a jet flame. And the turbulence and vortex in the external flow field were also discussed in detail. After the jet flame penetrating into the external combustible cloud, the turbulent intensity is greater in the regions with greater average kinetic energy gradient, rather than in the flame front ; and the vortex in the external flow field is generated primarily due to the baroclinic effect, which is greater in the regions where the pressure and density gradients are nearly perpendicular. 相似文献
10.