Intermolecular Interactions between Gold Clusters And Sugar-Based Surfactant: A Dft Study

Among the various nanomaterials, gold nanomaterials have attracted much attention due topossessing good biocompatibility facile synthesis and conjugation to lots of biomolecularmoieties, and hence are widely applied in chemistry, materials, biological and medical science[1].The formation of highly ordered molecular self-assembled networks of amino acids on the wellcontrolledmetal surfaces have been previously studied [2]. However, very little is known aboutthe sugar based surfactant. On the other hand, there is lack of knowledge about the mechanismsunderlining the formation of these layers. Therefore, the study on the intermolecular interactionsbetween Aun (n=3–4) clusters and selected sugar based surfactant (α/β alkyl glycopyranoside), isan excellent framework to understand the biomolecule adsorption on the Au surface. Herein, weundertake the DFT calculation to optimize the geometry of n-octyl-α/β-d-glycopyranoside withAun (n=3–4) and used the NBO and frontier molecular orbitals analysis to investigate about theinteraction these molecules.

Keywords:

N-Octyl-α/β-D-Glucopyranosid , DFT , NBO