RT Book,_Section
T1 Cation–π complexes between alkaline cations and molecular bowls related with fullerene: a DFT study
A1 Carrazana García, Jorge Antonio
A1 Cabaleiro Lago, Enrique Manuel
A1 Rodríguez Otero, Jesús
AB The 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 bowls
PB MDPI
SN 3-906980-24-3
YR 2010
FD 2010
LK http://hdl.handle.net/10347/26876
UL http://hdl.handle.net/10347/26876
LA eng
NO Proceedings of the 14th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2010, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-14-00433
NO The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 23 abr 2026