笼状双核钯配合物配位自组装的粗粒度分析

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-06-01 DOI:10.1093/chemle/upae099

Yudai Ichikawa, Kanami Sugiyama, Masahiro Higashi, Shuichi Hiraoka, Hirofumi Sato

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引用次数: 0

摘要

我们提出了一种粗粒度分析方法来理解配位自组装。所建立的模型将系统简化为主要发生静电相互作用的组装成分。模型的能量充分再现了密度泛函理论得到的产生笼状双核钯复合物的能量变化。该模型使阐明组装过程的物理化学背景成为可能。

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A coarse-grained analysis on coordination self-assembly of a caged dinuclear palladium complex

We propose a coarse-grained analysis to understand coordination self-assembly. The developed model reduced the system into the assembling components that interact mainly electrostatically. The modeled energies sufficiently reproduced the energy changes to produce a caged di-nuclear palladium complex obtained by the density functional theory. The model made it possible to clarify the physicochemical background of the assembly process.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.