EventsThe 14th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-14-00472
This submission belongs to the session e. Computational Chemistry of the event The 14th International Electronic Conference on Synthetic Organic Chemistry
Published date
31 Oct, 2010
Citation
Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Alba Campo-Cacharrón, Interaction between anions and naphthalendiimides, in Proceedings of The 14th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2010, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-14-00472
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Interaction between anions and naphthalendiimides

Jesús Rodríguez-Otero 1
Enrique M. Cabaleiro-Lago 2
Alba Campo-Cacharrón 2
1. Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias, s/n 15706 Santiago de Compostela, Galicia (Spain).
2. Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo. Avda. Alfonso X El Sabio s/n 27002 Lugo, Galicia (Spain).
Abstract
The process of anion transport trough a synthetic ion channel based in anion···π interactions is studied by means of computational methods. Employing two models for the units forming the channel, the calculations indicate that stable complexes are formed with any of bromide, chloride, fluoride or hydroxide anions. All these complexes exhibit strong interactions in the gas phase. When studied in water no favourable complexation was obtained for any of the anions studied, so anion···π interactions, though strong, are not capable of overcoming the cost of anion dehydration. However, it has been found that a process of hydroxide displacement by another anion is indeed favourable in water.
Keywords
anions
naphthalendiimides,π interactions
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