通过基于价值的拓指数对冠状结构进行拓性表征
Masood Ur Rehman1, Muhammad Salman2, Javaria Iqbal2,3
1School of Mathematics and Physics, Anqing Normal University, Anqing 246133, P. R. China.
Combinatorial chemistry & high throughput screening
|October 3, 2024
概括
本研究介绍了一种计算原始冠状结构中基于价值的拓指数的通用公式. 这些指数有助于表征化学性质,有助于理解分子结构.
科学领域:
- 化学图形理论 化学图形理论
- 计算化学的计算化学
- 结构与财产关系结构与财产关系
背景情况:
- 价值定义了原子在分子结构中的结合能力.
- 基于价值的拓指数对于描述分子结构和将其与物理化学性质 (如沸点和稳定性) 相关联至关重要.
研究的目的:
- 用七种不同的基于价值的拓索引来拓地描述原始的冠状结构.
- 开发一种通用公式,用于对任何基于价值的拓指数的任何原始冠状结构的拓特征.
主要方法:
- 利用基于原子价值的原子键分区技术.
- 使用计数原则来计算拓指数.
主要成果:
- 计算了七个特定的基于价值的拓指数 (兰迪克,总结连接性,波,原子键连接性,几何算法,遗忘和对称划分) 的精确值,用于最多三个层的冠状结构.
- 证明这些指数是可用于阐明化学性质的取决于价值的结构不变量.
结论:
- 建立了计算任何冠状结构的任何基于价值的拓指数的通用公式,无论层的数量如何.
- 这些发现为冠状体系统的结构性质分析提供了通用方法.
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