| Autor: |
Al-Anshori, Jamaludin, Abror, Ajar Faflul, Juliandri, Safari, Agus, Hidayat, Ace T. |
| Předmět: |
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| Zdroj: |
Journal of Scientific & Applied Chemistry; 2023, Vol. 26 Issue 8, p318-323, 6p |
| Abstrakt: |
The chemosensor selectivity of 3-oxo-3H-benzo[f]chromen-2-carboxylic acid (ABKK) toward Na+ metal ion has been successfully studied in silico using FMO (Frontier Molecular Orbital) analysis method. The geometry of the ABKK structure was optimized by the DFT (Density Functional Theory) method with a function/basis set: M06/6-31G (d, p). Afterward, the electronic properties of the ABKK structure before and after binding to sodium ion were analyzed and compared with the ABKK+other metal ion structures representing valence charges 1-3 and within the constraints of the basis set used. The results of geometry optimization showed that 1ABKK+Na+ has a more positive frequency/minima than 2ABKK+Na+ with interaction energies of 145 and 200.5 kcal/mol, respectively. Ignoring the role of solvents, FMO analysis revealed that the bandgap energy of fluorophore and receptor interactions (ΔE LUMO Fl-Rs 1ABKK+Na+) and (E HOMO Fl-Rs 2ABKK+Na+) were 0.631 and 0.336 eV, correspondingly. In addition, the bandgap energy of fluorophore/ΔE Fl 1ABKK+Na+ and 2ABKK+Na+ were calculated at 4.347 and 4.362 eV. Comparing those two types of bandgap energies with the bandgap belonging to ABKK+other metal ions, the excitation, and PET (Photoinduced Electron Transfer) processes were estimated to be relatively favorable experienced by 2ABKK+Na+. Finally, the selectivity of ABKK toward sodium metal ions from the computational calculations was relatively in agreement with the laboratory experimental results. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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