Zeolite ATN: Topological characterization and predictive analysis on potential energies using entropy measures.

Zeolites serve as multifunctional microporous materials and have potential applications as catalysts, ion exchangers, and adsorbents. Researchers are interested in the topological characterization of zeolite frameworks due to their complex 3D arrangement of atoms. ATN is one of the variants of zeolite whose building block is arranged in a non-isometric cyclic permutation. The long-range and short-range molecular interactions of the ATN framework are influenced by the geometric arrangement of molecules. In this paper, we have investigated Shannon's information entropy measures of the ATN framework using bond degree and neighborhood degree sum based indices as weights. Further, a predictive analysis with the aid of entropy measures to determine the long-range and short-range potential energies has been implemented. The model proposed in this study can be incorporated into the fields of molecular physics and theoretical chemistry to determine the energy levels of microporous materials. Therefore, the predictive model will make a substantial contribution to QSAR/QSPR modeling. • Analytical formulations of bond additive indices are obtained for the zeolite ATN framework using the edge partition technique. • Graph entropy measures incorporating multiplicative degree-based indices are tabulated to investigate their predicting ability. • Developed regression models to predict the long-range and short-range potential energies of the ATN framework. • Graphical representation of linear and cubic regression models is provided for comparing the best model suited for predictions. [ABSTRACT FROM AUTHOR]