On physical analysis of phthalocyanine iron (II) using topological descriptor and curve fitting models

A new area of applied chemistry called chemical graph theory uses combinatorial techniques to explain the complex interactions between atoms and bonds in chemical systems. This work investigates the use of edge partitions to decipher molecular connection patterns. The main goal is to use topological...

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Bibliographic Details
Published in:Scientific reports 2024-08, Vol.14 (1), p.18611-16, Article 18611
Main Authors: Hanif, Muhammad Farhan, Mahmood, Hasan, Ahmad, Shahbaz, Fiidow, Mohamed Abubakar
Format: Article
Language:English
Subjects:
639/638/440
639/705/1041
Balaban index
Catalysis
Connectivity
Entropy
Fe phthalocyanine
Forgotten index
Heat of formation
Humanities and Social Sciences
Molecular modelling
multidisciplinary
Physical analysis
Science
Science (multidisciplinary)
Zagreb type index
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Summary:A new area of applied chemistry called chemical graph theory uses combinatorial techniques to explain the complex interactions between atoms and bonds in chemical systems. This work investigates the use of edge partitions to decipher molecular connection patterns. The main goal is to use topological indices that capture important topological features to create a connection between the thermodynamic properties and structural characteristics of chemical molecules. We specifically examine the complex web of atoms and links that make up the Fe phthalocyanine chemical graph. Moreover, our study demonstrates a relationship between the calculated topological indices and the thermodynamic properties of Fe phthalocyanine (Phthalocyanine Iron (II)). This work offers insight into the thermodynamic consequences of molecule structures. It advances the subject of chemical graph theory, providing a useful perspective for future applications in catalysis and materials science.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-024-69517-x