Functional Groups of Graphite Oxide: Experimental Data and Ab Initio Modeling

Abstract

A comparison of the experimental IR absorption spectrum of the synthesized graphite oxide specimen with the calculated (using ab initio approaches) spectra of CnOmHk model systems containing the basic C54 fragment of the graphite layer and various modifying functional groups (hydroxyl, epoxy, carboxyl, and keto groups) in various numbers and combinations in the presence of a small number of solvating water molecules made it possible to clarify the nature of some signals in the medium and characteristic ranges of the IR spectrum of graphite oxide and reveal the role of hydrogen bonding between the functional groups and the water molecules.