Theoretical investigation of Guanethidine adsorption on Graphene: A DFT study Download PDF

Graphene based nanocarriers are of interesting studying issues due to their unique physiochemical properties such as small size, high drug loading capacity and large surface area. In this paper, computational studies were conducted for the interaction between Graphene and Guanethidine. All investigations were obtained by means of density functional theory (DFT). Optimization and frequency calculations were carried out at B3LYP/6-311G (d) basis set and vibrational frequencies were allocated. The structures of individual counterparts and hybrids were firstly optimized and the molecular properties have been evaluated. The Density of States (DOS) Plots and Nuclear Magnetic Resonance spectroscopy (NMR) are two main proofs of changes of electronic properties of Guanethidine when attached to Graphene surface. Guanethidine molecule was embedded onto the surface of pure Graphene with adsorption energies of approximately -580.14, -580.18 and -580.31 kj/mol respectively. As the results indicate, good linear dependencies exist between Ead and orbital energy values of studied Graphene. This study facilitates a deeper insight on how the attachment of Guanethidine to Graphene leads to a more efficient drug delivery.