Cation–π complexes between alkaline cations and molecular bowls related with fullerene: a DFT study
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Título: | Cation–π complexes between alkaline cations and molecular bowls related with fullerene: a DFT study |
Autor/a: | Carrazana García, Jorge Antonio Cabaleiro Lago, Enrique Manuel Rodríguez Otero, Jesús |
Centro/Departamento: | Universidade de Santiago de Compostela. Departamento de Química Física |
Data: | 2010 |
Editor: | MDPI |
Cita bibliográfica: | Proceedings of the 14th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2010, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-14-00433 |
Serie: | Electronic Conference on Synthetic Organic Chemistry;14 |
Resumo: | 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 |
Descrición: | The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry |
Versión do editor: | https://doi.org/10.3390/ecsoc-14-00433 |
URI: | http://hdl.handle.net/10347/26876 |
DOI: | 10.3390/ecsoc-14-00433 |
ISBN: | 3-906980-24-3 |
Dereitos: | © 2010 The author(s). Published by MDPI, Basel, Switzerland. Open Access |