Carrazana García, Jorge AntonioCabaleiro Lago, Enrique ManuelRodríguez Otero, Jesús2021-08-192021-08-192010Proceedings of the 14th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2010, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-14-004333-906980-24-3http://hdl.handle.net/10347/26876The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational ChemistryThe formation of complexes between alkaline cations and molecular bowls (MBs), curved conjugated systems related with fullerene (C 60 ), is studied using DFT calculations. The series of MBs is constructed starting with benzene and additional hexagonal or pentagonal rings are added symmetrically to complete the C 60 structure. All the MBs studied form stable cation–π complexes by both of its sides: concave and convex. In all cases complexes with the cation in the convex side are more stable than their corresponding partner inside the bowl. The stability of the complexes is determined by the polarizing power of the cation and by the molecular electrostatic potential and the polarizability of the bowl. Additionally, size effects are observed when bulky cations are placed in the concave side of the largest bowlseng© 2010 The author(s). Published by MDPI, Basel, Switzerland. Open Accessbook part10.3390/ecsoc-14-00433open access