On Some Topological Indices of Metal-Organic Frameworks

Abstract

Topological indices are very important because they are used in the study of QSAR (Quantitative Structure–Activity Relationships) and QSPR (Quantitative Structure–Property Relationships) which are mathematical models that show the properties among physicochemical, environmental, and biological activity of a chemical structure. The chemical structure of a molecular graph is used to find the topological indices, which are widely used in theoretical chemistry, environmental chemistry, toxicology, and many others for correlation analysis. Topological indices are numerical values that helps us in measuring the physical and chemical properties of any molecule. In this article, we have calculated some degree-based topological indices of two categories of Metal-Organic Frameworks (MOFs), named as, CoBHT (cobalt butylated hydroxytoluene) and FeTPyP (Iron tetrakis pyridyl porphyrin)-CO (MOFs), also their graphical results are compared at the end.

Keywords:

• Multiple Zagreb indices
• augmented Zagreb index
• forgotten index
• metal-organic frameworks

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This research work is supported by the following research groups: (1) Anhui Teaching Demonstration Course: Data Structure (NO. 2020SJJXSFK1291), (2) Quality Engineering in Anhui Province: Exploration of Data Structure Curriculum Reform Toward Engineering Education Certification under the Background of New Engineering (NO. 2020jyxm0793), and (3) Research Team of Anhui Xinhua University: Machine Learning and Image Processing Research Team (NO. kytd201902).