金属有机框架（MOF）在现代材料科学中发挥着关键作用，具有柔韧性、大量孔隙空间、独特结构和大表面积等独特性能。最近，锌基 MOF 因其在药物输送、生物传感和癌症成像方面的广泛应用而引起了人们的广泛关注，特别是在生物医学领域。然而，仍然迫切需要探索和了解硅酸锌基 MOF 的结构特性，以充分发挥其在各种应用中的潜力。本研究的目的是通过采用拓扑建模技术来表征硅酸锌网络来满足这一需求。利用化学图论的连接数概念和新颖的 AL 分子描述符，我们旨在研究这些 MOF 的结构复杂性。更准确地说，基于硅酸锌的 MOF 网络通过新颖的 AL 拓扑指数进行拓扑建模，并为其导出数学封闭式公式。通过比较实验值和计算值并构建线性回归模型，评估所提出的描述符的预测能力。具体来说，评估了派生拓扑指数针对辛烷异构体物理化学性质的性能，这为其预测潜力提供了有价值的见解。这项研究的结果证明了新型 AL 指数在预测各种重要物理化学性质方面的潜力，进一步增强了它们在材料科学及其他领域的实用性。© 2024。作者。

Metal-organic frameworks (MOFs) play a pivotal role in modern material science, offering unique properties such as flexibility, substantial pore space, distinctive structure, and large surface area. Recently, zinc-based MOFs have attracted significant attention, particularly in the biomedical arena, owing to their versatile applications in drug delivery, biosensing, and cancer imaging. However, there remains a crucial need to explore and understand the structural properties of zinc silicate-based MOFs to fully exploit their potential in various applications. The objective of this study is to address this need by employing topological modeling techniques to characterize zinc silicate networks. Utilizing connection number concept of chemical graph theory and novel AL molecular descriptors, we aim to investigate the structural intricacies of these MOFs. More precisely, zinc silicate-based MOF networks are topologically modeled via novel AL topological indices, and derived mathematical closed form formulae for them. By comparing experimental and calculated values and constructing linear regression models, the predictive capabilities of the proposed descriptors are evaluated. Specifically, the performance of derived topological indices against the physico-chemical properties of octane isomers is assessed, which provide valuable insights into their predictive potential. The findings of this study demonstrated the potential of novel AL indices in predicting a wide range of important physico-chemical properties, further enhancing their practicality in materials science and beyond.© 2024. The Author(s).