A density-functional theory investigation of the electronic structure of the active carbon graphite-like and amorphous domains

► Electronic structure of graphite-like and disordered domains of active carbon. ► DFT calculations of polyradicals. ► Structural transformations in disordered carbon upon change of multiplicity. ► Antiferromagnetic character of conjugated spin-active centers. ► Non-interacting singly-occupied orbitals within conjugation chain.