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Andrea Usenik

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Open access Sep 2026

Comparative computational and thermodynamic study of cation complexation by tetra-O-2-oxopropyl-substituted calix[4]arene atropisomers.

The binding of alkali and alkaline earth metal cations by 1,2-alternate (L12) and 1,3-alternate (L13) conformational isomers of a lower-rim calix[4]arene ketone derivative was investigated in vacuo and in explicit acetonitrile and methanol solvents by means of classical molecular dynamics simulations and quantum chemic...

Matija Modrušan, Jakov Borovec, Andrea Usenik et al. · 0 citations

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