Selective copper determination using a sensor based on a vinylferrocene moiety: A theoretical study
Autor
Mc Phee, Christopher
Escobar, Carlos A.
Chamorro, Eduardo
Santos, Juan Carlos
Resumen
The selectivity of (E)-2-[(3-(2-ferrocenyl)vinyl)-5,5-dimethylcyclohex-2-enylidene]malononitrile (FcL) toward different cations was studied theoretically at the DFT level. Ten interaction sites were evaluated, and its energetic and electronic properties analyzed. Ligand to cation charge transfer was obtained in most of the studied complexes, iron acting as the main electron donor. An exception was observed, in which the organic moiety acted as electron donor and both, Fe and cation as acceptors, allowing a bimetallic interaction. The high selectivity of (FcL) ligand towards copper was stablished based on the number of formed complexes, the highest binding energy, and the strong charge transfer towards copper cation.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Fluorescence turn-on and turn-off mechanisms of a dual-selective chemosensor of Bi3+ and pH changes: Insights from a theoretical perspective (2020)
Treto-Suárez, Manuel Alejandro; Hidalgo-Rosa, Yoan; Schott V, Eduardo; Páez-Hernández, Dayán; Zárate, Ximena P. (Elsevier Ltd, 2021-02)The N-hydroxy 1,8-naphthalimide (LH) is an optical dual-selective chemosensor toward Bi3+ ions as well as pH changes. In specific, this senor is selective to Bi3+ ions, which turn-on the fluorescence upon their interaction; ... -
Article
The ability of Ex2Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties (2020)
Nagurniak G.R.; Caramori G.F.; Muñoz-Castro A.; Parreira R.L.T.; da Silva É.H. (John Wiley and Sons Inc., 2018) -
Article
Comparative study of the anchorage and the catalytic properties of nanoporous TiO2 films modified with ruthenium (II) and rhenium (I) carbonyl complexes (2020)
Oyarzún D.P.; Chardon-Noblat S.; Linarez Pérez O.E.; López Teijelo M.; Zúñiga C.; Zarate X.; Shott E.; Carreño A.; Arratia-Perez R. (Elsevier B.V., 2018)