Investigating the structure of the product of graphene oxide reaction with folic acid and chitosan: density functional theory calculations

Abstract

Chitosan biopolymer was used to modify the level of graphene oxide. And the composite prepared from graphene oxide/chitosan, due to its favorable physical and chemical properties, have been used as a drug delivery system. In this study, the adsorption of Folic acid on the carrier was investigated using density functional theory (DFT). The geometry optimizations, electronic structures, and gas-phase properties of widely applicable graphene (G), graphene oxide (GO), chitosan (CS), folic acid (FA), GO-CS and GO-CS-FA were investigated using DFT. The studied molecules are based on graphene oxide. In GO-CS, DFT calculation show that two Chitosan connected to the GO molecule on both opposite sides, so that two Chitosan have maximum distance from each other. Finally, the electronic structure of FA was obtained with this molecule calculated and discussed. The interaction of hydrogen bonds in the most stable pair formers between molecules were determined. Furthermore, the hydrogen bonds were studied by atom in molecules natural bond orbital analyses.

Communicated by Ramaswamy H. Sarma

Graphical Abstract

Intra-molecular hydrogen bonds marked with an ellipse

Keywords:

• Hydrogen bond
• graphene oxide
• density functional theory
• energy gap

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Authors are indebted to the research council of Razi University and Amirkabir University for the financial supports.