使用基于度的拓指数与QSPR验证的金属有机框架和共价有机框架的计算分析
Yaoyao Tu1, Shamaila Yousaf2, Saira Tariq2
1School of Mathematics and Statistics, Suzhou University, Suzhou, 234000, Anhui, China.
Scientific reports
|October 24, 2025
概括
拓指数通过计算分析多孔材料,如金属有机框架 (MOF) 和共价有机框架 (COF). 这项研究将它们的分子图形拓与物理化学性质联系起来,有助于材料优化.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学图形理论 化学图形理论
背景情况:
- 金属有机框架 (MOF) 和共价有机框架 (COF) 是具有高表面积和可调节结构的先进多孔材料.
- 这些材料对于气体储存,催化和药物输送的应用至关重要.
- 了解它们的结构和属性之间的关系是优化关键.
研究的目的:
- 使用拓指数计算分析MOF和COF.
- 通过定量结构与属性关系 (QSPR) 模型,研究这些指数的化学相关性.
- 建立分子图形拓与材料特性之间的联系.
主要方法:
- 计算各种基于度数和基于邻近度数的拓索引 (Sombor变体,萨格勒布索引,NDe索引).
- 将这些指数应用于基于二维乙烯的MOF和基于烯的共价三酶框架 (COF).
- 为乙胺衍生物开发QSPR模型,以验证指数的化学相关性.
主要成果:
- 对选定的MOF和COF结构的拓索引进行全面的计算和图形分析 (3D可视化).
- 在QSPR模型中证明了拓指数和物理化学性质 (摩尔体积,沸点,蒸发度) 之间的强烈统计相关性.
- 对材料属性的拓指数的预测能力的验证.
结论:
- 拓指数是描述MOF和COF的有效工具.
- 这些指数可以预测关键的物理化学性质,促进材料选和设计.
- 这项研究证实了化学图形理论在优化多孔材料方面的实用性.
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