从同感配合物的晶体结构中检索数据：次级建筑单元

IF 1.4 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI:10.1134/S0022476625060022

A. P. Shevchenko, A. A. Pershin, E. A. Morkhova

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引用次数: 0

摘要

选择与有机配体的单配体配位化合物。研究了主要构建单元（络合物形成原子、配体、溶剂化物和反离子）的化学组成和结构对晶体结构周期性的影响。提出了一种确定次级建筑单元拓扑装配机理的新方法。通过对原始数据的统计处理、多层拓扑分析和量子化学计算，验证了该方法的有效性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Retrieving Data from Crystal Structures of Homoleptic Complexes: Secondary Building Units

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Retrieving Data from Crystal Structures of Homoleptic Complexes: Secondary Building Units

A selection of single-ligand coordination compounds with organic ligands is performed. The influence of the chemical composition and structure of the primary building units (complex-forming atoms, ligands, solvates, and counter ions) on the crystal structure′s periodicity is investigated. A new method of determining the mechanism of topological assembly of secondary building units from the primary building units is proposed. The effectiveness of the proposed method is confirmed on specific examples using statistical treatment of raw data, multilevel topological analysis, and quantum chemical calculations.

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来源期刊

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.