Functionalizing UiO-66-NH2 by 4‑chloro-3-formylcoumarin, as an optical chemosensor of Al3+ and F− and its computational studies

Mohammadi Ziarani, Ghodsi; Moradi-Chaleshtori, Fateme; Mirhosseyni, Marziesadat; FEIZI DEH NAYEBI, Mehran; Badiei, Alireza

doi:10.1016/j.molstruc.2024.140947

Functionalizing UiO-66-NH2 by 4‑chloro-3-formylcoumarin, as an optical chemosensor of Al3+ and F− and its computational studies

Mohammadi Ziarani G., Moradi-Chaleshtori F., Mirhosseyni M., FEIZI DEH NAYEBI M., Badiei A.

Journal of Molecular Structure, cilt.1325, 2025 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 1325
Basım Tarihi: 2025
Doi Numarası: 10.1016/j.molstruc.2024.140947
Dergi Adı: Journal of Molecular Structure
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC
Anahtar Kelimeler: 4‑chloro-3-formylcoumarin, Al3+ ions, Chemosensor, DFT calculations, F− ions, Functionalization, Metal organic framework, UiO-66-NH2
Süleyman Demirel Üniversitesi Adresli: Evet

Özet

Metal-organic frameworks (MOFs) have arisen as a promising category of substances for sensing applications because of their unique structural features and tailorable characteristics. In this study, functionalization of UiO-66-NH2 with 4‑chloro-3-formylcoumarin was completed to enhance the fluorescence properties and selective binding interactions. So, the florescence response of UiO-66-N-ChloroCoumarin (UiO-66-N-CC) towards various ions was studied and the obtained results represented high selectivity for Al3+ and F− ions in EtOH. The UiO-66-N-CC exhibited a linear correlation for Al3+ ions from 10 to 940 µL, with detection limit of 8.79 × 10−5 M and for F− ions, from 10 to 100 µL, with detection limit of 3.39 × 10−5 M. Additionally, the influence of potential interfering ions, including Ag+, K+, Pb2+, Hg2+, Cd2+, Ni2+, Ca2+, Cu2+, Mg2+, Mn2+, Co2+, Zn2+, Cr3+ for Al3+ and Br−, Cl−, I−, F−, CN−, SCN−, OH−, NO2−, CH3COO−, HSO3−, SO42−, Cr2O72−, HPO42−, CO32− for F−, was investigated, demonstrating minimal effects on the fluorescence emission, conforming the selectivity of the method. The gaseous phase density functional theory (DFT) calculation was performed by B3LYP/6-311 g (d,p)/def2-TZVP computational methodology for the ground state of UiO-66-N-CC and UiO-66-N-CC+Al3+complex. The reactivity, stability, and mechanism of the interaction between UiO-66-N-CC and Al3+ ions were investigated by DFT calculations like geometry optimization, MEP surface, and molecular orbital theory.