多环芳的基于连接的扎格勒布指数结构结构
Muhammad Usman1, Muhammad Javaid1
1Department of Mathematics, School of Science, University of Management and Technology, Lahore, 54770, Pakistan.
Current organic synthesis
|August 24, 2023
概括
本研究使用基于连接数的扎格勒布索引来计算三种多环芳结构的拓索引. 这些指数有助于预测Hexaperi-hexabenzocoronene,Dodeca-benzo-circumcoronene和Hexacata-hexabenzocoronene的化学特性.
科学领域:
- 数学化学 数学化学
- 图形理论 图形理论
- 化学信息学 化学信息学
背景情况:
- 拓指数 (TIs) 是数学公式,用于数学化学.
- 信息技术可以预测化学结构的物理和化学特性.
- 多环芳 (PAH) 是一种关键的化学结构类别.
研究的目的:
- 调查基于连接号码的萨格勒布索引的应用.
- 为了计算特定的PAH结构的TI: 六-半-六enzocoronene,多德卡-六-环coronene,和六-三-六coronene.
主要方法:
- 以图形形式表示化学结构 (V{\displaystyle \theta } ,E{\displaystyle \theta }).
- 将顶点度 (d_θ(y)) 定义为相邻顶点的数量.
- 将连接号 (ρ_θ(y)) 定义为距离2的顶点数.
主要成果:
- 描述了拓索引的详细理论应用.
- 获得了第一个和第二个扎格勒布连接.
- 计算了修改后的第一个,第二个,第三个和第四个萨格勒布连接指数.
结论:
- 该研究成功计算了三种不同的PAH结构的各种萨格勒布连接指数.
- 这些计算指数为预测这些PAHs的特性提供了有价值的数据.
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