Modified Zagreb connection indices of the T-sum graphs

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Main Group Metal Chemistry Pub Date : 2020-01-01 DOI:10.1515/mgmc-2020-0005

Usman Ali, M. Javaid, Agha Kashif

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引用次数: 25

Abstract

Abstract The quantitative structures activity relationships (QSAR) and quantitative structures property relationships (QSPR) between the chemical compounds are studied with the help of topological indices (TI’s) which are the fixed real numbers directly linked with the molecular graphs. Gutman and Trinajstic (1972) defined the first degree based TI to measure the total π-electrone energy of a molecular graph. Recently, Ali and Trinajstic (2018) restudied the connection based TI’s such as first Zagreb connection index, second Zagreb connection index and modified first Zagreb connection index to find entropy and accentric factor of the octane isomers. In this paper, we study the modified second Zagreb connection index and modified third Zagreb connection index on the T-sum (molecular) graphs obtained by the operations of subdivision and product on two graphs. At the end, as the applications of the obtained results for the modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes are also included. Mainly, a comparision among the Zagreb indices, Zagreb connection indices and modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes is performed with the help of numerical tables, 3D plots and line graphs using the statistical tools.

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修改了t和图的Zagreb连接指数

摘要利用拓扑指数（TI’s）研究了化合物之间的定量构效关系（QSAR）和定量构性关系（QSPR），拓扑指数是与分子图直接相连的固定实数。Gutman和Trinajstic（1972）定义了基于一阶的TI来测量分子图的总π-电子能。最近，Ali和Trinajstic（2018）重新研究了基于连接的TI，如第一个Zagreb连接指数、第二个Zagre布连接指数和修改的第一个Zagrib连接指数，以找到辛烷异构体的熵和重音因子。本文研究了通过对两个图进行细分和乘积运算得到的T-sum（分子）图上的修正的第二Zagreb连通指数和修正的第三Zagreb连接指数。最后，作为所得结果的应用，还包括对特定类别烷烃的T-sum图的修正Zagreb连接指数的应用。主要是利用统计工具，借助数值表、三维图和折线图，对特定种类烷烃的T-sum图的Zagreb指数、Zagreb连接指数和修正的Zagreb-连接指数进行了比较。

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来源期刊

Main Group Metal Chemistry CHEMISTRY, INORGANIC & NUCLEAR-CHEMISTRY, ORGANIC

CiteScore

4.10

自引率

27.80%

发文量

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.