title: Sensing mechanism of calix[4]arene-substituted poly(thiophene) ion receptor: effects of the selectivity on the molecular rigidity.
abstract: The sensing response of poly(thiophene)s functionalized with calix[4]arene to Li+, Na+, and K+ has been investigated at the microscopic level using quantum mechanical calculations and molecular dynamics simulations. Results indicate that Na+ interacts electrostatically with the oxygen-rich site of the receptor reducing the conformational flexibility of the polymer backbone. In contrast, Li+ and K+ interact with the tert-butyl groups of the macrocycle enhancing such conformational flexibility. These features are consistent with available experimental data explaining the selectivity of this material for Na+ over Li+ and K+.
authors.affiliation: Departament d'Enginyeria Quimica, E. T. S. d'Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain.
authors.forename: Francisco
authors.initials: F
authors.lastname: Rodríguez-Ropero
authors.forename: Julien
authors.initials: J
authors.lastname: Preat
authors.forename: David
authors.initials: D
authors.lastname: Zanuy
authors.forename: Juan
authors.initials: J
authors.lastname: Torras
authors.forename: Carlos
authors.initials: C
authors.lastname: Alemán
mesh_terms: D047250:Calixarenes / Q000737:chemistry*; D003198:Computer Simulation; D007477:Ions / Q000737:chemistry; D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D010636:Phenols / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D011188:Potassium / Q000737:chemistry*; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry*; D013876:Thiophenes / Q000737:chemistry*; D013997:Time Factors
chemical_list: D007477:Ions; D010636:Phenols; D011108:Polymers; D013876:Thiophenes; C121325:calix(4)arene; D047250:Calixarenes; C066730:polythiophene; D008094:Lithium; D012964:Sodium; D011188:Potassium