Topological entropy characterization of zeolite EDI and its application in predicting molecular interactions

Topological indices are numerical measures that have a predominant role in QSAR/QSPR studies. Researchers are interested in developing these models because of their implications in computer-aided drug design and their effectiveness in predicting molecular properties. In this study, we have considere...

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Bibliographic Details
Published in:European physical journal plus 2024-02, Vol.139 (2), p.161, Article 161
Main Authors: Jacob, Kavin, Clement, Joseph
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Atomic
Barium
CAD
Chemistry
Complex Systems
Computer aided design
Condensed Matter Physics
Connectivity
Density functional theory
Entropy
Entropy (Information theory)
Graphs
Mathematical and Computational Physics
Molecular
Molecular interactions
Molecular properties
Neighborhoods
NMR
Nuclear magnetic resonance
Optical and Plasma Physics
Physics
Physics and Astronomy
Random variables
Regression models
Regular Article
Theoretical
Topology
Zeolites
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Summary:Topological indices are numerical measures that have a predominant role in QSAR/QSPR studies. Researchers are interested in developing these models because of their implications in computer-aided drug design and their effectiveness in predicting molecular properties. In this study, we have considered the molecular framework of a rare barium fibrous nano-zeolite known as edingtonite (EDI) and explored its topological characterization along with the information entropy measures. We have presented generalized expressions that compute bond additive and self-powered multiplicative indices. Further, we incorporated these measures to attain the information entropy of the framework due to its applications in determining the stability and molecular energies in the system. By utilizing the information entropy measures, we developed a nonlinear exponential regression model to investigate the various molecular interactions in the system. The results of this study provide a feasible solution to calculate the total energy of the system by reducing the computational complexity via density-functional theory.
ISSN:2190-5444
2190-5444
DOI:10.1140/epjp/s13360-024-04939-0