Crystal Structure Landscape of Diarylethene-Based Crystalline Solids: A Comprehensive CSD Analysis

IF 3.4 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Crystal Growth & Design Pub Date : 2024-07-23 DOI:10.1021/acs.cgd.4c00556

Xiaotong Zhang, Travis B. Mitchell, Jason B. Benedict

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Abstract

Diarylethenes (DAEs) are an exciting class of stimulus-responsive organic molecules that exhibit electrocyclization reactions upon exposure to light, heat, or other stimuli. The rational design of DAE-based crystalline materials is, however, complicated by the presence of DAE atropisomers, only one of which is photoactive. Data mining of the CSD produced 1349 unique molecular DAE structures that were subsequently analyzed according to selected chemical and geometric attributes. Additional analyses were performed on 1078 dithienylethene (DTE) structures─the largest subgroup within the ensemble. The crystal structure landscape, based upon D–D parameterization and analysis, revealed a vast array of molecular geometries, many of which may not correspond to energetic minima. The analyses link various chemical and geometric parameters to isomers observed in the lattice and their reactivity; however, potential biases intrinsic to this ensemble of structures complicate the determination of causal relationships. We believe that this retrospective comprehensive analysis of DAE structures represents an important step for understanding more broadly the crystal landscape of this class of materials.

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基于二重噻吩的结晶固体的晶体结构景观：全面的 CSD 分析

二元乙烯（DAE）是一类令人兴奋的刺激响应型有机分子，在受到光、热或其他刺激时会发生电环化反应。然而，由于 DAE 存在异构体，其中只有一种具有光活性，因此基于 DAE 的晶体材料的合理设计变得非常复杂。CSD 数据挖掘产生了 1349 个独特的 DAE 分子结构，随后根据选定的化学和几何属性对这些结构进行了分析。此外，还对 1078 个二噻吩（DTE）结构进行了分析，这些结构是该组合中最大的子群。以 D-D 参数化和分析为基础的晶体结构景观揭示了大量的分子几何形状，其中许多可能并不符合能量最小值。分析将各种化学和几何参数与晶格中观察到的异构体及其反应性联系起来；然而，这种结构集合固有的潜在偏差使因果关系的确定变得复杂。我们相信，这种对 DAE 结构的回顾性综合分析是更广泛地了解这一类材料晶体状况的重要一步。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Crystal Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.