RT Book,_Section
T1 Ab Initio and Dft Study of Interaction Between Corannulene and Alkali Cations
A1 Rellán Piñeiro, Marcos
A1 Rodríguez Otero, Jesús
A1 Cabaleiro Lago, Enrique Manuel
A1 Josa, Daniela
K1 Corannulene
K1 Interaction energy
K1 Cations
K1 DFT
K1 MP2
K1 Computational
AB Corannulene is an unsaturated hydrocarbon composed of fused rings, one central five-membered ring and five peripheral six-membered rings. Its structure can be considered as a portion of C60. Corannulene is a curved pi surface, but unlike C60, it has two completely different faces: one concave (inside) and one convex (outside). In this work, computational modeling of the binding between alkali metals cations and corannulene has been performed at the DFT and MP2 levels. Different isomers of the corannulene/M+ binding have been studied and the transition states interconnecting local minima were located. The alkali cations can be bound to five or six membered ring in both faces. In DFT calculations, the binding to the convex face (outside) is favored relative to the concave face for the three alkali cations as it already has been published [R.C. Dunbar, J. Phys. Chem. A 2002, 106, 9809]. For Li+ and Na+, MP2 calculations are very similar and show the same trend, but for K+ the calculations are quite different and the trend is reversed. According to our results, migration of cations can take place over the convex or the concave pi-face. There are two ways to transform a concave complex in a convex complex: migration across the edge of corannulene and bowl-to-bowl inversion
PB MDPI
SN 3-906980-25-1
YR 2011
FD 2011
LK http://hdl.handle.net/10347/26898
UL http://hdl.handle.net/10347/26898
LA eng
NO 15th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2011, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-15-00645
NO The 15th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 24 abr 2026