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This document summarizes a study analyzing cation-π interactions in complexes of alkaline cations (Li+, Na+, K+, Rb+, Cs+) with increasingly large molecular bowls derived from fullerene (from corannulene to C60). Non-covalent interaction (NCI) plots and quantum theory of atoms in molecules (QTAIM) calculations were used to characterize the interactions. NCI plots visualized the spatial arrangement and strength of interactions, correlating well with calculated complexation energies. QTAIM located critical po

Author

Joakin Bahamondes

Language

EN