Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes

Cation–π interactions were systematically investigated for the adsorption of H(+) and alkali metal cations M(+) to pyrene by means of Møller–Plesset perturbation theory (MP2) and density functional theory (DFT). The main aims were to determine the preferred adsorption sites and how the microhydratio...

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Detalles Bibliográficos
Autores principales: Pašalić, Hasan, Aquino, Adelia J. A., Tunega, Daniel, Haberhauer, Georg, Gerzabek, Martin H., Lischka, Hans
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2017
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5364259/
https://www.ncbi.nlm.nih.gov/pubmed/28337678
http://dx.doi.org/10.1007/s00894-017-3302-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5364259/
https://www.ncbi.nlm.nih.gov/pubmed/28337678
http://dx.doi.org/10.1007/s00894-017-3302-3

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