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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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.