某些化学网络的分子拓扑不变量

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Main Group Metal Chemistry Pub Date : 2021-01-01 DOI:10.1515/mgmc-2021-0010

Syed Ahtsham Ul Haq Bokhary, M. Imran, S. Akhter, S. Manzoor

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引用次数: 7

摘要

拓扑描述符是用于探索分子/化学图的分子拓扑结构的图不变量。在QSAR/QSPR研究中，利用物理化学特征和拓扑不变量(包括randici、原子键连通性和几何算术不变量)来关联和估计某些化合物的结构关系和生物活性。图论和离散数学在研究领域已经发现了令人印象深刻的应用。在本文中，我们研究了某些化学网络如广义阿兹特克钻石和四面体钻石晶格的价不变量。此外，还推导出了这类化学网络的不变量的精确值。

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Molecular topological invariants of certain chemical networks

Abstract Topological descriptors are the graph invariants that are used to explore the molecular topology of the molecular/chemical graphs. In QSAR/QSPR research, physico-chemical characteristics and topological invariants including Randić, atom-bond connectivity, and geometric arithmetic invariants are utilized to corelate and estimate the structure relationship and bioactivity of certain chemical compounds. Graph theory and discrete mathematics have discovered an impressive utilization in the area of research. In this article, we investigate the valency-depended invariants for certain chemical networks like generalized Aztec diamonds and tetrahedral diamond lattice. Moreover, the exact values of invariants for these categories of chemical networks are derived.

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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.