Adsorption of Pyrimidin-2-amine (PA) on Graphene Quantum Dots (GQDs): Non-covalent Interaction Study

A detailed theoretical study was implemented on a novel drug molecule Pyrimidin-2-amine (PA). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) simulations were accomplished to explain the adsorption performance of the PA drug molecule on graphene quantum dots (GQD). Binding and adsorption energy, 4-energy molecular orbitals analysis, charge transfer effect, QTAIM, dipole moment, NLO properties, frontier molecular orbital analysis (FMO), the density of states (DOS), RDG-isosurfaces, UV-Visible, and SERS spectra analysis have been explored while performing the DFT simulations. The total adsorption energy of PA was calculated to be-3.45, -22.48,-20.32,-3.78, and-4.47 Kcal/mol for the corresponding CC-PA, BB-P-PA (where P stands for the para position of doped elements), NN-P-PA, BN-O-PA (where O stands for the ortho position of doped elements), and BN-P-PA complexes respectively. The intermolecular interaction forces were dogged by the establish-ment of numerous bond critical points (BCPs), monitored by ring critical points (RCPs) at the midpoint of the interaction state.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

A detailed theoretical study was conducted to investigate the adsorption performance of a novel drug molecule PA on GQD using DFT and TD-DFT simulations. Various parameters, including binding energy, molecular orbitals, charge transfer effect, etc., were analyzed to understand the interaction mechanism between PA and GQD.