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DFT and MP2 study of the interaction between corannulene and alkali cations

Rellán-Piñeiro, Marcos ; Rodríguez-Otero, Jesús ; Cabaleiro-Lago, Enrique M. ; Josa, Daniela

Journal of molecular modeling, 2013-05, Vol.19 (5), p.2049-2055 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

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DFT and MP2 study of the interaction between corannulene and alkali cations
Autor: Rellán-Piñeiro, Marcos ; Rodríguez-Otero, Jesús ; Cabaleiro-Lago, Enrique M. ; Josa, Daniela
Assuntos: Cations, Monovalent ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Computer Simulation ; Coordination Complexes - chemistry ; Lithium - chemistry ; Models, Chemical ; Molecular Medicine ; Original Paper ; Polycyclic Aromatic Hydrocarbons - chemistry ; Potassium - chemistry ; Sodium - chemistry ; Static Electricity ; Theoretical and Computational Chemistry ; Thermodynamics
É parte de: Journal of molecular modeling, 2013-05, Vol.19 (5), p.2049-2055
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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Descrição: Corannulene is an unsaturated hydrocarbon composed of fused rings, with one central five-membered ring and five peripheral six-membered rings. Its structure can be considered as a portion of C 60 . Corannulene is a curved π surface, but unlike C 60 , it has two accessible different faces: one concave (inside) and one convex (outside). In this work, computational modeling of the binding between alkali metal cations (Li + , Na + , and K + ) and corannulene has been performed at the DFT and MP2 levels. Different corannulene···M + complexes have been studied and the transition states interconnecting local minima were located. The alkali cations can be bound to a five or six membered ring in both faces. At the DFT level, binding to the convex face (outside) is favored relative to the concave face for the three alkali cations studied, as it was previously published. This out preference was found to decrease as cation size increases. At the MP2 level, although a similar trend is found, some different conclusions related to the in/out preference were obtained. According to our results, migration of cations can take place on the convex or on the concave face. Also, there are two ways to transform a concave complex in a convex complex: migration across the edge of corannulene and bowl-to-bowl inversion.
Editor: Berlin/Heidelberg: Springer-Verlag
Idioma: Inglês

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DFT and MP2 study of the interaction between corannulene and alkali cations

Rellán-Piñeiro, Marcos ; Rodríguez-Otero, Jesús ; Cabaleiro-Lago, Enrique M. ; Josa, Daniela

Berlin/Heidelberg: Springer-Verlag

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