How topology governs cation affinity: protonation and metal coordination in 1- and 9-azahomocubane
Abstract
, confirming stronger binding in 1-aza. The non-covalent interaction (NCI) isosurfaces and reduced density gradient (RDG) profiles revealed localized covalent-like interactions for protonated species, while alkali metals exhibited more diffuse electrostatic contacts, with dications displaying highly concentrated interaction regions. Collectively, the results reveal subtle but systematic differences between the two isomers, with 1-azahomocubane often exhibiting slightly shorter interaction distances and marginally enhanced stabilization relative to 9-azahomocubane, highlighting the influence of nitrogen topology on cation binding.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Supramolecular Chemistry and Complexes
Crystallography and molecular interactions
Publication details
- Journal / source
- RSC Advances
- Volume
- 16
- Issue
- 9
- Pages
- 7835–7843
- Publication date
- 1 January 2026
- Language
- EN