Predicting inclusion capabilities in metal-organic frameworks via topological –Sombor index and QSPR modeling

Key Points

• Inclusion capabilities are effectively predicted using topological δ-Sombor index, enhancing framework design.
• Key evidence shows significant correlation with topological indices across various metal-organic frameworks, highlighting a new metric.
• Analysis employs QSPR modeling with the topological δ-Sombor index to assess inclusion prospects in materials.
• Insights may enable efficient screening of metal-organic frameworks for applications in gas storage or separation.