带有自我循环的图的原子键连接指数及其在抗癌药物中用于结构财产关系的应用
1Department of Mathematics, Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, 576104, India.
Scientific reports
|July 5, 2025
概括
本研究介绍了原子键连接性指数和自循环图的能量. 它为特定图形类型提供边界并计算这些值,探索它们与化学性质的相关性.
科学领域:
- 图形理论 图形理论
- 化学图形理论 化学图形理论
- 数学化学 数学化学
背景情况:
- 自动循环图是简单图的扩展,在各种科学领域都有应用.
- 原子键连接性 (ABC) 指数和能量是化学图形理论中重要的分子描述符.
- 了解这些自循环图的描述符可以为分子结构提供新的见解.
研究的目的:
- 定义和研究自循环图的原子键连接性指数和能量.
- 导出ABC光谱半径的上限和相关量.
- 探索这些指数与物理化学性质和其他图形不变量之间的相关性.
主要方法:
- 定义原子键连接指数和能量,用于自循环图.
- 使用图形属性 (m, n, Δ, δ) 来推导光谱半径极限.
- 对特定图形类 (完整,尾酒派对,皇冠图形) 的ABC能量计算.
- 导出具有自我循环的双星图的特征多项式.
- 与物理化学性质 (沸点,摩尔折射) 和图表指数 (Sombor,Zagreb,Randic) 的相关性分析.
主要成果:
- 建立了ABC光谱半径的上限和自循环图的相关参数.
- 为完整的ABC能量计算了精确的值,尾酒派对,和冠状图与自动循环.
- 导出了具有自我循环的双星图的特征多项式.
- 证明了ABC能量与物理化学性质以及其他图表指数之间的相关性.
结论:
- 该研究提供了一个理论框架,用于分析自循环图中的原子键连接性.
- 导出的边界和计算的值为分子结构分析提供了有价值的定量信息.
- 建立的相关性突出显示了ABC指数作为分子行为的预测器的潜力.
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