International Journal of Modern Physics B ( IF 1.7 ) Pub Date : 2024-03-25 , DOI: 10.1142/s021797922550047x Sakander Hayat 1 , Jia-Bao Liu 2
In a graph , the temperature of a vertex is defined as , where n is the order of G and is the valency/degree of x. A topological/graphical index is a map , where ∑ (respectively, ) is the set of simple connected graphs (respectively, real numbers). Graphical indices are employed in quantitative structure-property relationship (QSPR) modeling to predict physicochemical/thermodynamic/biological characteristics of a compound. A temperature-based graphical index of a chemical graph G is defined as , where is a symmetric 2-variable map. In this paper, we introduce two new novel temperature-based indices named as the reduced reciprocal product-connectivity temperature () index and the geometric-arithmetic temperature () index. The predictive potential of these indices has been investigated by employing them in structure-property modeling of the total -electronic energy of benzenoid hydrocarbons. In order to validate the statistical inference, the lower 30 BHs have been opted as test molecules as their experimental data for is also publicly available. First, we employ a computer-based computational method to compute temperature indices of 30 lower BHs. Certain QPSR models are proposed by utilizing the experimental data of for the BHs. Our statistical analysis suggests that the most efficient regression models are, in fact, linear. Our statistical analysis asserts that both and outperformed all the existing temperature indices for correlating for the BHs. The results suggest their further employability in QSPR modeling. Importantly, our research contributes toward countering proliferation of graphical indices.
中文翻译:
基于温度的图形指数的比较分析,用于关联苯型烃的总 π 电子能
在图表中, 气温一个顶点的定义为,其中n是G的阶数,是x的化合价/度数。拓扑/图形索引是一张地图,其中 Σ (分别为)是简单连通图(分别为实数)的集合。图形索引用于定量结构-性质关系 (QSPR) 建模,以预测化合物的物理化学/热力学/生物学特性。化学图G的基于温度的图指数定义为, 在哪里是对称的 2 变量映射。在本文中,我们引入了两种新的基于温度的指数,称为减少的倒数产品连接温度()指数和几何算术温度() 指数。通过将这些指数用于总结构-性质建模,研究了它们的预测潜力。-电子能源苯系烃。为了验证统计推论,选择较低的30个BH作为测试分子作为其实验数据也是公开的。首先,我们采用基于计算机的计算方法来计算 30 个较低 BH 的温度指数。利用以下实验数据提出了某些 QPSR 模型对于 BH。我们的统计分析表明,最有效的回归模型实际上是线性的。我们的统计分析表明,两者和优于所有现有的相关温度指数对于 BH。结果表明它们在 QSPR 建模中具有进一步的可应用性。重要的是,我们的研究有助于遏制图形索引的扩散。