Radiative decay channel assessment to understand the sensing mechanism of a fluorescent turn-on Al3+ chemosensor

Manuel A. Treto-Suárez, Yoan Hidalgo-Rosa, Eduardo Schott, Ximena Zarate, Dayan Páez-Hernández

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


The turn-on luminescent chemosensor [2-Hydroxy-1-naphthaldehyde-(2-pyridyl) hydrazone] (L), selective to Al3+ ions, was studied by means of density functional theory (DFT) and time-dependent-DFT quantum mechanics calculations. The UV-Vis absorption and the radiative channel from the adiabatic S1 excited state were assessed in order to elucidate the selective sensing mechanism of L to Al3+ ions. We found that twisted intramolecular charge transfer (TICT) and photoelectron transfer (PET), which alter the emissive state, are responsible for the luminescence quenching in L. After coordination with Al3+, the TICT is blocked, and PET is no longer possible. So, the emission of the coordination complex is activated, and a fluorescence effect enhanced by chelation is observed. For compounds with Zn2+ and Cd2+, the luminescence quenching is caused by PET, while for Ni2+, ligand to metal charge transfer is the prominent mechanism. To go into more detail, the metal-ligand interaction was analyzed via the Morokuma-Ziegler energy decomposition scheme and the natural orbital of chemical valence.

Original languageEnglish
Article numbere26083
JournalInternational Journal of Quantum Chemistry
Issue number3
Publication statusAccepted/In press - 1 Jan 2019


  • CHEF
  • fluorescence
  • PET
  • TD-DFT
  • TICT

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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