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Molecular topological invariants of certain chemical networks
Main Group Metal Chemistry ( IF 1.8 ) Pub Date : 2021-01-01 , DOI: 10.1515/mgmc-2021-0010
Syed Ahtsham Ul Haq Bokhary 1 , Muhammad Imran 2 , Shehnaz Akhter 3 , Sadia Manzoor 1
Affiliation  

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.

中文翻译:

某些化学网络的分子拓扑不变量

拓扑描述符是用于探索分子/化学图的分子拓扑的图不变量。在 QSAR/QSPR 研究中,利用物理化学特性和拓扑不变量(包括 Randić、原子键连接和几何算术不变量)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中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(如广义阿兹台克钻石和四面体钻石晶格)的价态相关不变量。此外,还导出了这些化学网络类别的不变量的确切值。
更新日期:2021-01-01
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