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关于二硼化钛网络拓扑指数与生成热的统计分析。

On statistical analysis of topological indices and heat of formation for titanium diboride network.

作者信息

Ismail Rashad, Saher Rimsha, Hanif Muhammad Farhan, Hanif Muhammad Faisal, Siddiqui Muhammad Kamran, Fufa Samuel Asefa

机构信息

Department of Mathematics, Faculty of Science and Arts, King Khalid University, Mahayl Assir, 61913, Abha, Saudi Arabia.

Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan.

出版信息

Sci Rep. 2025 Aug 1;15(1):28162. doi: 10.1038/s41598-025-13793-8.

DOI:10.1038/s41598-025-13793-8
PMID:40751084
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12317065/
Abstract

This study presents a comprehensive statistical analysis of various topological indices in relation to the heat of formation for the Titanium Diboride [Formula: see text] network. By investigating numerous topological indices, we apply a rational curve-fitting approach to forecast and explain the enthalpy of formation, a critical thermodynamic parameter influencing the constancy and reactivity of [Formula: see text]. The Randic index, the Atom-Bond Connectivity (ABC) index, the Geometric-Arithmetic (GA) index, and the Zagreb index are some of the molecular graph-based indices, we calculate and investigate statistically against heat of formation data. The ABC index demonstrated a significant positive relation with heat of formation with a Pearson's correlation coefficient value of 0.984 and the GA index with 0.972 that fell just short in this instance, indicating both could be used to serve as predictive descriptors. We identify important patterns and correlations among the heat of formation and topological indices rational curve fitting method. Allowing to our findings, the curve-fitting model not only produces correct predictions but also improves our knowledge of the molecular interactions underlying the [Formula: see text] network.

摘要

本研究对二硼化钛[化学式：见原文]网络中各种拓扑指数与生成热进行了全面的统计分析。通过研究众多拓扑指数，我们采用合理的曲线拟合方法来预测和解释生成焓，生成焓是影响[化学式：见原文]稳定性和反应性的关键热力学参数。基于分子图的指数包括兰迪奇指数、原子键连通性（ABC）指数、几何算术（GA）指数和 Zagreb 指数，我们针对生成热数据对这些指数进行了计算和统计研究。ABC 指数与生成热呈现出显著的正相关，皮尔逊相关系数值为 0.984，GA 指数的相关系数值为 0.972，在此情况下略低，这表明两者都可作为预测描述符。我们通过合理曲线拟合方法确定了生成热与拓扑指数之间的重要模式和相关性。根据我们的研究结果，曲线拟合模型不仅能做出正确预测，还能增进我们对二硼化钛网络潜在分子相互作用的理解。

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本文引用的文献

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Physical Analysis of Heat for Formation and Entropy of Ceria Oxide Using Topological Indices.利用拓扑指数对氧化铈的形成热和熵进行物理分析。
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