1. Departament de Química, Escola Politècnica Superior, Universitat de Lleida c/Jaume II 69, 25001 Lleida (Spain), Fax: (+34)?973702702;2. Departament d'Enginyeria Química, E.T.S. d'Enginyeria Industrial de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, 08028 Barcelona (Spain), Fax: (+34)?934017150;3. Center for Research in Nano‐Engineering, Universitat Politècnica de Catalunya, Campus Sud, Edifici C', C/Pasqual i Vila s/n, 08028 Barcelona (Spain)
Abstract:
Tuning sensing abilities! The affinity of three different [15]crown‐5 ether functionalized polythiophenes for alkali ions has been explored (see figure). Ab initio and DFT quantum mechanical calculations show that the binding energy between neutral conducting polymers and metallic ions, which interact attractively, decreases as the size of the ion increases. Oxidation of these polythiophene derivatives significantly reduces their affinity towards alkali ions, becoming low or even nonexistent.
