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

Abstract

Abstract Metal organic frameworks (MOFs) play a vital role in a variety of processes such as heterogeneous catalysis, heterogeneous gas purification and division, biocompatibility, toxicity, and biomedical applications. The Zinc-based MOFs, particularly, have gained prominence in the biomedical industry for applications such as drug delivery, biosensing, and cancer imaging, which has attracted the interest of researchers from around the world. Given the significant influence of molecular structure on the properties of MOFs, it is imperative to model and characterize this structure comprehensively to deepen our understanding and explore avenues for property enhancement. Topological indices are numerical parameters derived from the graph representation of molecules that quantify specific structural features. These indices provide insights into the connectivity and arrangement of atoms or nodes within the structure, offering information about its chemical, physical, or biological properties. In this study, the Zinc Oxide network structures are topologically modeled via connection numbers, and some novel topological descriptors viz. AL 1 , AL 2 , <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="italic">AL</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:msub> <mml:mo>,</mml:mo> </mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="italic">AL</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>4</mml:mn> </mml:mrow> </mml:msub> <mml:mo>,</mml:mo> </mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="italic">AL</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>5</mml:mn> </mml:mrow> </mml:msub> <mml:mo>,</mml:mo> </mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="italic">AL</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>6</mml:mn> </mml:mrow> </mml:msub> <mml:mo>,</mml:mo> </mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="italic">AL</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>7</mml:mn> </mml:mrow> </mml:msub> <mml:mspace width="0.5em"/> <mml:mi mathvariant="italic">and</mml:mi> <mml:mspace width="0.5em"/> <mml:msub> <mml:mrow> <mml:mi mathvariant="italic">AL</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>8</mml:mn> </mml:mrow> </mml:msub> </mml:math> are computed by deriving mathematical closed form expressions for them. Based on the numerical results, a comparative analysis of the computed topological descriptors is also performed. The prediction potential and chemical applicability of these indices are investigated using the benchmark dataset of Octane Isomers and corresponding experimental values, correlating experimental and computed values through regression models.