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- W4281570257 abstract "Adsorption of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) on Corenene and NNP (Nitorgens doped on para position), NBP (Nitrogen and Boron on ortho position), and NBO (Nitrogen and Boron on ortho position) doped Coronene has been studied with Density Functional Theory (DFT) and Time-dependent DFT simulations. The bond distance, adsorption energy, charge analysis, frontier molecular orbital analysis (FMO), dipole moment, AIM, RGD, UV–Vis, and density of states (DOS) along with their solvent effect has been considered while conducting this study. The nucleophilic part of the AHP act as an electron-donating and the Corenene sheet acts as an electron acceptor and resulting and intermolecular interaction vis nucleophilic and electrophilic region approach. The total Gibbs free (ΔG) adsorption energy of AHP was calculated to be −5.07, −10.51, and −11.22 kcal/mole respectively to the CC, BBP, and NNP graphene quantum dots. Moreover, the change in interaction energy (ΔE) and change of enthalpy (ΔH) were found to be −3.66 and −2.75, –22.13 and −21.44, −20.94 and −20.08 kcal/mole correspondingly. Our calculations show that AHP–NNP complex is the most stable complex among the other studies system." @default.
- W4281570257 created "2022-05-27" @default.
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- W4281570257 date "2022-08-01" @default.
- W4281570257 modified "2023-10-16" @default.
- W4281570257 title "DFT study of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) adsorption on Coronene" @default.
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- W4281570257 doi "https://doi.org/10.1016/j.molliq.2022.119436" @default.
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