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- W4307955592 abstract "Herein, we have performed a comprehensive computational study to explore/enlighten the physisorption of Caffeine on the Corannulene surface. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were accomplished to search the adsorption performance of the Corannulene molecular surface. Adsorption energy, charge transfer analysis, frontier molecular orbital analysis (FMO), the density of states (DOS), dipole moment, non-covalent interaction, reduced density gradient (RDG) isosurface analysis, QTAIM, and UV–Visible, along with solvent effect have been considered while performing the current study. The total adsorption energy of Caffeine was calculated to be −10.82, −5.78, −4.93, and −5.53 Kcal/mol for the corresponding complexes A1, A2, A3, and A4. The energy band gap for the isolated Caffeine and Corannulene was 3.49 and 4.19 respectively, which was much lower in its complex formations showing a band gap energy of 1.84 eV. Moreover, a wavelength shift of around 72 nm was observed in the complex formation." @default.
- W4307955592 created "2022-11-06" @default.
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- W4307955592 date "2022-12-01" @default.
- W4307955592 modified "2023-10-10" @default.
- W4307955592 title "Insights into caffeine adsorption on the surface of corannulene: A sensor study" @default.
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- W4307955592 doi "https://doi.org/10.1016/j.molliq.2022.120592" @default.
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