The present work reports a theoretical study of the infrared spectra of chemical structures that are suitable to the description of the surface chemistry of carbon materials. Prior to any consideration, the computational approach was tested and adapted by comparing the predicted IR spectra to those obtained experimentally for various reference compounds. Several models were considered, subsequently accounting for the most relevant functional groups that have been postulated to decorate the edges of graphene layers on carbon materials (i.e., anhydrides, carboxyls, lactones, phenolic, quinones, and pyrones). For each of the previous functional groups, different structures involving a different number of fused rings were considered. This strategy allowed us to establish the effect of conjugation on the shift of the IR frequencies corresponding to a given functional group. Cooperative effects between different functional groups (phenol-carboxyl, phenol-lactone, and so on) were another aspect that revealed itself to be an interesting issue when assigning frequencies in the IR spectra of highly oxidized carbon materials. Thus, it was found that the frequencies of the CdO bonds present in acid functional groups were systematically lowered when phenolic groups were close enough to establish hydrogen bonds. Special attention was also paid to the elucidation of the origin of the 1600-cm -1 band of carbons. It was found that, in the case of acid carbons, this band can be assigned to CdC stretching of carbon rings decorated mainly with phenolic groups. Cyclic ethers in basic carbons would also promote absorption in the 1600-cm -1 region of the IR spectrum. Finally, the predicted assignments are employed to interpret the IR spectra obtained experimentally for several activated carbons.

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