原子价块指数的数学性质及其化学应用

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引用次数: 0

摘要

原子的化合价块(真空断路)指数无向的,有限的,简单,连接分子图/图G = (V, E)被定义为美国真空断路〗_1 (G)∑_ (u∈V)美国▒[d (u) b (u)]美国和真空断路〗_2 (G) =∑_ (u∈V)美国▒[d (u)×b (u)]〗,价(或学位)的d (u)的原子(或顶点)u是相邻原子的数量,和原子的批号b (u)(顶点)u代表G包含块的数量(最大不可分离的子图的图是图的块)。在本文中,我们提出了这些新的分子描述符来计算可分和不可分图的精确值,并在顺序、大小和最小/最大价方面发现了一些不等式。此外,我们还对其他已有的基于原子价的描述符进行了比较。此外,我们还通过AVB指数与其他已知的基于原子价的描述符之间的散点图相关性,对一些化学树进行了统计分析。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Mathematic Properties and their Chemical Applicabilities of Atom Valency Block Indices
The Atom Valency Block (AVB) Indices of an undirected, finite, simple, connected molecular graph/graph G = (V, E) are defined as〖 AVB〗_1 (G) ∑_(u∈V)▒〖[d(u)b(u)] 〗and〖 AVB〗_2 (G)=∑_(u∈V)▒〖[d(u)×b(u)]〗, where the valency (or degree) d(u) of an atom (or vertex) u is the number of atoms adjacent to u, and the block number b(u) of an atom (vertex) u represents the number of blocks of G containing u (the maximal non-separable subgraph of a graph is said to be the block of that graph). In this article, we initiate these new molecular descriptors to compute exact values of separable and non-separable graph and found some inequalities in terms of the order, size, and minimum/maximum valency. Also, we have made comparisons concerning other pre-existing atom valency-based descriptors. In addition, we present the statistical analysis of some chemical trees via scatter plotted correlations between AVB indices and other well-known atom valency-based descriptors.
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CiteScore
2.40
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