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New Sensitive and Selective Chemical Sensors for Ni2+ and Cu2+ Ions: Insights into the Sensing Mechanism through DFT Methods

dc.contributor.authorTreto-Suárez M.A.
dc.contributor.authorTapia J.
dc.contributor.authorHidalgo-Rosa Y.
dc.contributor.authorPáez-Hernández D.
dc.contributor.authorMolins E.
dc.contributor.authorZarate X.
dc.contributor.authorSchott E.
dc.date.accessioned2020-09-02T22:29:24Z
dc.date.available2020-09-02T22:29:24Z
dc.date.issued2020
dc.identifier10.1021/acs.jpca.0c03834
dc.identifier.citation124, 32, 6493-6503
dc.identifier.issn15205215
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6444
dc.descriptionWe report the synthesis and theoretical study of two new colorimetric chemosensors with special selectivity and sensitivity to Ni2+ and Cu2+ ions over other metal cations in the CH3CN/H2O solution. Compounds (E)-4-((2-nitrophenyl)diazenyl)-N,N-bis(pyridin-2-ylmethyl)aniline (A) and (E)-4-((3-nitrophenyl)diazenyl)-N,N-bis(pyridin-2-ylmethyl)aniline (B) exhibited a drastic color change from yellow to colorless, which allows the detection of the mentioned metal cations through different techniques. The interaction of sensors with these metal ions induced a new absorption band with a hypsochromic shift to the characteristic signal of the free sensors. A theoretical study via time-dependent density functional theory (TD-DFT) was performed. This method has enabled us to reproduce the hypsochromic shift in the maximum UV-vis absorption band and explain the selective sensing of the ions. For all of the systems studied, the absorption band is characterized by a π → π* transition centered in the ligand. Instead of Ni2+ and Cu2+ ions, the transition is set toward the σ* molecular orbital with a strong contribution of the 3dx2-y2 transition (π → 3dx2-y2). These absorptions imply a ligand-to-metal charge transfer (LMCT) mechanism that results in the hypsochromic shift in the absorption band of these systems.
dc.language.isoen
dc.publisherNLM (Medline)
dc.titleNew Sensitive and Selective Chemical Sensors for Ni2+ and Cu2+ Ions: Insights into the Sensing Mechanism through DFT Methods
dc.typeArticle


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