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Insights into the selective sensing mechanism of a luminescent Cd(II)-based MOF chemosensor toward NACs: roles of the host–guest interactions and PET processes

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Abstract

The structural and photophysical properties of the [Cd2(H2L)2(H2O)5].5H2O (where H4L is the ligand 5,5'-((thiophene-2,5-dicarbonyl)bis(azanediyl))diisophthalic acid labeled as Cd-MOF), as well as the elucidation of the selective turn-off luminescent sensing mechanism toward 4-nitroaniline (pNA) were addressed, using quantum chemical methods. To reach this aim, the structures of the ground state (S0) and first excited state (S1) Cd-MOF/analyte system were assessed. We found that after the interaction a photoinduced electron transfer (PET) from the Cd-MOF to pNA is responsible for the fluorescence quenching in this system. For this purpose, a study was performed based on TD-DFT and multireference calculations to corroborate that an excited state exists with the adequate electronic configuration for PET process in the interacting system Cd-MOF/analyte. Intermolecular interaction between the Cd-MOF and analyte was studied by means of Morokuma–Ziegler energy decomposition analysis, natural orbitals of chemical valence, ab initio molecular dynamics (AIMD) calculations and non-covalent interactions (NCI) index. These results showed that intermolecular interactions via hydrogen bond are considerably strengthened in the excited state for the Cd-MOF/pNA, which favor the non-radiative deactivation channels of the chemosensor. In addition, the overlap of absorption spectra of Cd-MOF and pNA indicates that the loss of fluorescence is also due to internal filter effect (IFE). The most noteworthy aspect of this methodology is to consider the relative energies of the S0 and S1 states of MOF/analyte system to explaining the experimental behavior of Cd-MOF toward 4-nitroaniline, proving to be a robust tool in the accurate elucidation of the sensing mechanism in the MOF chemosensor.

Graphical abstract

Ab initio methods along with TD-DFT have been used to elucidate the selective turn-off luminescent sensing mechanism of nitroaromatic compounds by a Cd-based metal–organic framework (MOF). The role of the host–guest interaction has been pointed out using different theoretical descriptors. A theoretical protocol is given to get more insights into the MOF design and selectivity for nitroaromatic compounds.

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Acknowledgements

The authors thank PhD Program in Molecular Physical Chemistry from University Andres Bello, a subsidy of the DAD-UNAB, FONDECYT 1180565, FONDECYT 1180017, FONDECYT 1201880, FONDECYT Iniciación Grant No 11180650 and ANID-Postdoctoral 3210271. This work was funded by ANID—Millennium Science Initiative Program—NCN17_040. ANID/FONDAP/15110019.

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Authors and Affiliations

  1. Doctorado en Fisicoquímica Molecular, Universidad Andres Bello, Ave. República #275, Santiago, Chile

    Yoan Hidalgo-Rosa & Dayán Páez-Hernández

  2. Departamento de Ciencias Biológicas Y Químicas, Facultad de Recursos Naturales, Universidad Católica de Temuco, Ave. Rudecindo Ortega 02950, Temuco, Chile

    Karel Mena-Ulecia

  3. Departamento de Química Inorgánica, Facultad de Química y de Farmacia, Centro de Energía UC, Centro de Investigación en Nanotecnología Y Materiales Avanzados CIEN-UC, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Macul, Santiago, Chile

    Manuel A. Treto-Suárez & Eduardo Schott

  4. Facultad de Ingeniería, Instituto de Ciencias Químicas Aplicadas, Universidad Autónoma de Chile, Av. Pedro de Valdivia 425, Santiago, Chile

    Ximena Zarate

  5. ANID – Millennium Science Initiative Program- Millennium Nuclei on Catalytic Process towards Sustainable Chemistry (CSC), Santiago, Chile

    Yoan Hidalgo-Rosa & Eduardo Schott

  6. Center of Applied Nanosciences (CANS), Universidad Andres Bello, República #330, Santiago de Chile, Chile

    Dayán Páez-Hernández

  7. Núcleo de Investigación en Bioproductos Y Materiales Avenzados (BIOMA), Facultad de Ingeniería, Universidad Católica de Temuco, Ave. Rudecindo Ortega 02950, Temuco, Chile

    Karel Mena-Ulecia

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Hidalgo-Rosa, Y., Mena-Ulecia, K., Treto-Suárez, M.A. et al. Insights into the selective sensing mechanism of a luminescent Cd(II)-based MOF chemosensor toward NACs: roles of the host–guest interactions and PET processes. J Mater Sci 56, 13684–13704 (2021). https://doi.org/10.1007/s10853-021-06196-3

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