Potential energy determination of NPT zeolite frameworks by information entropies

• Published in: Journal of molecular structure 2023-11, Vol.1292, p.136169, Article 136169
• Main Authors: Peter, Pancras, Clement, Joseph
• Format: Article
• Language: English
• Subjects: Edge partition method; Long range potential energies; Neighborhood degree based indices; Oxonitridophosphate-2 zeolite; Shannon's entropy
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2023.136169

The topological characterization of molecular structures will enrich the zeolite family and expand the possibility of developing highly active catalysts in the field of microporous materials. Because it would reduce the environmental issues associated with the industrial mass manufacturing of zeolites and prevent the high labor cost of designing novel structures. Theoretical chemists synthesized several nitrido-zeolites, including nitridosodalites (SOD), nitridophosphate-1 (NPO) and oxonitridophosphate-2 (NPT) with respect to their thermal stability characteristics. In QSPR and QSAR research, topological indices can be used to measure the physicochemical and biological properties of molecules. Utilizing graph-theoretical and Shannon's approaches, we determine the precise analytical expressions of various descriptors for zeolite NPT. Furthermore, we propose the predictive regression model to explore the potential energies such as electrostatic, dispersion and total energy for the selected dimensions of NPT zeolite framework. •Zeolites are acid catalysts that are widely used in petrochemistry, refining, adsorption, and solar energy conversion.•Molecular descriptors generate QSAPR model that can predict molecular structures physicochemical characteristics.•We computed zeolite NPT information entropies using different degree and degree sum-based descriptors.•Further, we propose the predictive regression model to explore the potential energies of large dimensions of NPT zeolite.