基于自同构群作用的规则树状大分子的距离指数

IF 1.8 3区 化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR Main Group Metal Chemistry Pub Date : 2023-01-01 DOI:10.1515/mgmc-2022-0028
Uzma Ahmad, Muhammad Imran, A. Alanazi, Rabia Yousaf, S. Hameed
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引用次数: 0

摘要

摘要在定量结构-活性关系/定量结构-性质关系研究中,各种拓扑指数有助于预测分子化合物的生物活性。巴拉班指数和哈拉里指数是基于距离的指数。和巴拉班指数是巴拉班指数的另一个变体。哈拉里指数可以用来表示分子中任何两个原子之间相互作用的衰变。而Balaban和sum-Balaban指数可以与辛烷和低级苯类化合物的一些物理化学性质联系起来。在这项工作中,利用一些规则树枝状大分子的自同构群的作用,计算了它们的Balaban指数、sum-Balaban指数和Harary指数在参数m{\rm{m}}形式下的闭合表达式。
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On distance-based indices of regular dendrimers using automorphism group action
Abstract The various topological indices are helpful in predicting the bioactivity of molecular compounds in quantitative structure–activity relationship/quantitative structure–property relationship study. The Balaban index and Harary index are the distance-based indices. The sum-Balaban index is another variant of Balaban index. Harary index can be used to indicate the decay of interaction between any two atoms of molecules. Whereas, the Balaban and sum-Balaban indices can be linked with some physico-chemical properties of octanes and lower benzenoids. In this work, the closed expression of Balaban index, sum-Balaban index, and Harary index of some regular dendrimers in the form of parameter m {\rm{m}} are computed using the action of automorphism group of these dendrimers.
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来源期刊
Main Group Metal Chemistry
Main Group Metal Chemistry CHEMISTRY, INORGANIC & NUCLEAR-CHEMISTRY, ORGANIC
CiteScore
4.10
自引率
27.80%
发文量
21
审稿时长
4 weeks
期刊介绍: This journal is committed to the publication of short communications, original research, and review articles within the field of main group metal and semi-metal chemistry, Main Group Metal Chemistry is an open-access, peer-reviewed journal that publishes in ongoing way. Papers addressing the theoretical, spectroscopic, mechanistic and synthetic aspects of inorganic, coordination and organometallic main group metal and semi-metal compounds, including zinc, cadmium and mercury are welcome. The journal also publishes studies relating to environmental aspects of these metals, their toxicology, release pathways and fate. Articles on the applications of main group metal chemistry, including in the fields of polymer chemistry, agriculture, electronics and catalysis, are also accepted.
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