镧系元素配位环境的聚类分析：一种现代方法

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Russian Chemical Bulletin Pub Date : 2024-10-26 DOI:10.1007/s11172-024-4376-6

A. O. Dmitrienko

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引用次数: 0

摘要

我们从剑桥结构数据库中选取了 5233 个成分为 MO8 的镧系元素配位多面体，并采用现代无监督学习方法对其进行了分析。几何聚类的结果与连续形状度量分析的结果进行了比较，后者在配位多面体分析中应用最为广泛。结果表明，新方法适用于使用传统技术难以分析的协调环境分类。

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Cluster analysis of lanthanide coordination environment: a modern approach

A total of 5233 lanthanide coordination polyhedra of the composition MO₈ were selected from Cambridge Structural Database and analyzed using modern methods of unsupervised learning. The results of geometric clustering were compared with those of the continuous shape measure analysis, which is most widely used for analyzing the coordination polyhedra. The applicability was demonstrated of the new method to classification of the coordination environments that are difficult to analyze using conventional techniques.

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来源期刊

Russian Chemical Bulletin 化学-化学综合

CiteScore

2.70

自引率

47.10%

发文量

257

审稿时长

3-8 weeks

期刊介绍： Publishing nearly 500 original articles a year, by leading Scientists from Russia and throughout the world, Russian Chemical Bulletin is a prominent international journal. The coverage of the journal spans practically all areas of fundamental chemical research and is presented in five sections: General and Inorganic Chemistry; Physical Chemistry; Organic Chemistry; Organometallic Chemistry; Chemistry of Natural Compounds and Bioorganic Chemistry.