title: Nonlinear optical molecular switches for alkali ion identification.
abstract: This work demonstrates by means of DFT and ab initio calculations that recognition of alkali cations can be achieved by probing the variations of the second-order nonlinear optical properties along the commutation process in spiropyran/merocyanine systems. Due to the ability of the merocyanine isomer to complex metal cations, the switching between the two forms is accompanied by large contrasts in the quadratic hyperpolarizability that strongly depend on the size of the cation in presence. Exploiting the nonlinear optical responses of molecular switches should therefore provide powerful analytical tools for detecting and identifying metal cations in solution.
authors: Laboratoire de Chimie Théorique, UCPTS, Université de Namur (UNamur), rue de Bruxelles 61, B-5000 Namur, Belgium. aurelie.plaquet@unamur.be.
authors: Aurélie
authors: A
authors: Plaquet
authors: Laboratoire de Chimie Théorique, UCPTS, Université de Namur (UNamur), rue de Bruxelles 61, B-5000 Namur, Belgium. benoit.champagne@unamur.be.
authors: Benoît
authors: B
authors: Champagne
authors: Institut des Sciences Moléculaires (ISM), Université de Bordeaux, UMR 5255 CNRS, Cours de la Libération 351, F-33405 Talence Cedex, France. f.castet@ism.u-bordeaux1.fr.
authors: Frédéric
authors: F
authors: Castet
mesh_terms: D001578:Benzopyrans / Q000737:chemistry*; D002412:Cations / Q000032:analysis*; D007211:Indoles / Q000737:chemistry*; D008670:Metals / Q000032:analysis*; D009574:Nitro Compounds / Q000737:chemistry*; D055095:Optics and Photonics
chemical_list: D001578:Benzopyrans; D002412:Cations; D007211:Indoles; D008670:Metals; D009574:Nitro Compounds; C548873:merocyanine; C088184:spiropyran