4’–phenyl -2, 2’: 6’, 2’’-terpyridine Derivatives as Metal Chemosensors. Chelation and Fluorescence Capabilities Towards Zn(II), Cd(II), and Hg(II) From Experiment and Theory. 6′, 2′’-terpyridine derivatives as metal chemosensors. Chelation and fluorescence capabilities towards Zn(II), Cd(II), and Hg(II) from experiment and theory

Macarena Rojas-Poblete*, Raul Guajardo Maturana*, Luis Velasquez, Plinio Cantero-López, Alvaro Muñoz-Castro

*Autor correspondiente de este trabajo

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

Resumen

4′-phenylterpyridine (TPY) involves four conjugated rings, leading to a multi-resonant chromophore with exceptional luminescent features. Further functionalization of the 4′-phenyl moiety enables a versatile set of chemosensors. In the series, the optical transitions remain similar, where λmax ranges from 253 to 269 nm, with emissions from 357 to 365 nm. Calculations of the natural transition orbitals NTOs deliver the localized hole-electron densities, indicating that the electronic transitions vary as a local-excitation (LE), charge transfer (CT), and mixed LE-CT along with the set. We employ the energy decomposition analysis to evaluate the possible coordination toward Zn(II), Cd(II), and Hg(II) cations, showing a favorable formation of complexes, where the interaction nature exhibits a ∼ 49 and ∼ 50 % electrostatic and orbital character for the Zn(II), Cd(II) and Hg(II) centers. Furthermore, the density deformation channels confer an explicit picture of the bonding scheme, denoting π- and σ-bonding contributions.

Idioma originalInglés
Número de artículo115885
Páginas (desde-hasta)115885
PublicaciónJournal of Photochemistry and Photobiology A: Chemistry
Volumen457
DOI
EstadoPublicada - 2024

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© 2024 Elsevier B.V.

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