Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions and density functional theory mechanistic insight

Herein described is a facile preparation protocol by which amino-alcohol derivatives of graphene oxide (GO) can be conveniently synthesized in high yield and short time an ultrasound treatment ethanol-graphite-oxide suspensions amines. Linear primary amines different chain length rapidly react with graphite oxides prepared from powder flakes, leading to the formation GO derivatives. Characterization amine-modified materials XRD, TGA, FTIR, Raman spectroscopy demonstrates proposed derivatization; findings are corroborated SEM TEM observations. Additionally, quantum-chemical investigations shed additional light on reaction, suggesting alcohol-accelerated SN2 mechanism where initial step, simultaneous C–N bond (GO-amine) rupture epoxide GO, rate-determining. Energy barriers lower than 8 kcal/mol estimated, overcome energy supplied sonotrode tip (ca. 2 kcal) use ethanol facilitate it.