Mathematical techniques for graph descriptors, entropies, spectra, and properties of oxalate-based metal organic frameworks

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-12-10 DOI:10.1007/s10910-024-01695-5

Micheal Arockiaraj, J. Celin Fiona, C. I. Arokiya Doss, Krishnan Balasubramanian

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引用次数: 0

Abstract

Metal organic frameworks (MOFs) are not only fundamentally interesting due to their intricate and complex network structures but also due to their applied significance in enhancing the performance of various technologies, owing to their porous nature, large surface areas, and tunable structural architecture. Hence, they find applications in energy storage, catalysis, gas separation, and sensing technologies. Oxalates play a key role in the sequestration of toxic metal ions through efficient MOFs with tunable pores. This paper investigates graph descriptors, entropy, and spectral properties of oxalate-based MOFs. We have developed innovative mathematical methods to calculate distance based graph descriptors for a series of interconnected pentagonal networks that represent MOFs. We also compute the spectral based graph energies and the entropies of MOFs using techniques of graph theory. We have presented a regression technique for the efficient generation of the graph energies of these networks from their graph descriptors.

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草酸盐基金属有机骨架的图描述符、熵、光谱和性质的数学技术

金属有机框架（MOFs）不仅因其错综复杂的网络结构而从根本上引起人们的兴趣，而且由于其多孔性、大表面积和可调谐的结构结构，它们在提高各种技术性能方面具有重要的应用意义。因此，它们在能量存储、催化、气体分离和传感技术中得到了应用。草酸盐通过具有可调孔的高效mof对有毒金属离子的隔离起着关键作用。本文研究了草酸盐基mof的图描述子、熵和光谱性质。我们开发了创新的数学方法来计算基于距离的图形描述符，用于表示mof的一系列相互连接的五边形网络。我们还利用图论技术计算了基于谱的图能和mof的熵。我们提出了一种回归技术，从这些网络的图描述符中有效地生成图能量。

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

Journal of Mathematical Chemistry 化学-化学综合

CiteScore

3.70

自引率

17.60%

发文量

105

审稿时长

6 months

期刊介绍： The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.