Ullah, Zakir published the artcileDFT study of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) adsorption on Coronene, Product Details of C24H12, the publication is Journal of Molecular Liquids (2022), 119436, database is CAplus.
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 D. Functional Theory (DFT) and Time-dependent DFT simulations. The bond distance, adsorption energy, charge anal., frontier MO anal. (FMO), dipole moment, AIM, RGD, UV-Vis, and d. 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 intermol. interaction vis nucleophilic and electrophilic region approach. The total Gibbs free (¦¤G) adsorption energy of AHP was calculated to be -5.07, -10.51, and -11.22 kcal/mol resp. to the CC, BBP, and NNP graphene quantum dots. Moreover, the change in interaction energy (¦¤E) and change of enthalpy (¦¤H) were found to be -3.66 and -2.75, -22.13 and -21.44, -20.94 and -20.08 kcal/mol correspondingly. Our calculations show that AHP-NNP complex is the most stable complex among the other studies system.
Journal of Molecular Liquids published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C42H63O3P, Product Details of C24H12.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia