Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Sumedang, Indonesia
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@article{JKSA57368, author = {Jamaludin Al-Anshori and Ajar Abror and Juliandri Juliandri and Agus Safari and Ace Hidayat}, title = {In Silico DFT (Density Functional Theory) Study of Chemosensor Selectivity of 3-Oxo-3H-Benzo[f]chromen-2-Carboxylic Acid (ABKK) on Sodium Metal Ion Using FMO (Frontier Molecular Orbital) Analysis}, journal = {Jurnal Kimia Sains dan Aplikasi}, volume = {26}, number = {8}, year = {2023}, keywords = {Chemosensor; sodium ion; DFT; FMO; bandgap}, abstract = {The chemosensor selectivity of 3-oxo-3 H -benzo[ f ]chromen-2-carboxylic acid (ABKK) toward Na + metal ionhas 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 (∆E 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/∆E 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.}, issn = {2597-9914}, pages = {318--323} doi = {10.14710/jksa.26.8.318-323}, url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/57368} }
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