Mathematical analysis and molecular descriptors of two novel metal–organic models with chemical applications

Abstract

Metal–Organic Networks (MONs) are made by chemical molecules that contain metal ions and organic ligands. A crystalline porous solid called Metal–Organic Networks (MONs) is made up of a $$3D$$ 3 D metal network of ions held in place by a multidentate ligand. (MONs) can be used for gas storage, purification drug delivery, gas separation, catalysis, and sensing applications. There is enormous potential for effective integration and research of MONs in diverse applications. Molecular descriptors are arithmetic measures that reveal a chemical substance's physical and chemical characteristics in its foundational network in a natural relationship. They demonstrate an important role in theoretical and ecological chemistry, and in the field of medicine. In this research, we calculated various recently discovered molecular descriptors viz. the modified version of second zagreb index, harmonic index, reciprocal randic index, modified version of forgotten topological index, redefined first zagreb topological index, redefined second zagreb topological index and redefined third zagreb topological index for two separate metal–organic networks. The numerical and graphical comparative analysis of these considered molecular descriptors are also performed.

Comparative analysis of modified reverse degree topological indices for certain carbon nanosheets using entropy measures and multi criteria decision‐making analysis

“…However, for every specific topological index, we can readily compute the reverse degree‐related entropy using the approach outlined previously. In recent research papers, comparative analysis was undertaken, focusing a range of nanostructures, including hydrocarbons, graphene, graphyne, graphdiyne, $$$ \gamma $$$‐graphyne, Zigzag graphyne nanoribbons, various types of $$$ {C}_4{C}_8 $$$ nanosheets, kekulene structures, carbon nanotubes and metal‐organic networks [39–46]. This analysis examined these structures in the context of degree indices and degree‐based entropy measures to validate their efficiency and to offer valuable insights for potential structural enhancements.…”

Molecular structural modeling and physical characteristics of anti-breast cancer drugs via some novel topological descriptors and regression models

“…It is noted that the word “helpful" has particular implications. It means that the number can provide further explanations for how to interpret molecular properties and/or that it can contribute to a model for the prediction of a particular interesting attribute of molecules ( Arockiaraj et al, 2019 ; Hayat et al, 2023 ; Hayat et al, 2022 ; Hayat et al, 2023a , Hayat et al, 2023b ; Yan et al, 2023 ; Zaman et al, 2023 ; Zaman et al, 2022 ). TIs can be utilized to forecast the effectiveness of drugs in cancer treatment by providing molecular structure information and related properties of the drugs ( Bokhary et al, 2021 ; Gao et al, 2016b ; M. Shanmukha et al, 2022 ).…”

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

“…For detailed information and findings on the molecular descriptors of zinc-based MOFs, one can consult refs. [56][57][58][59]. More recently, researchers investigated the predictive applicability of novel AL indices as molecular descriptors [46].…”