Magneto-chemical properties were evaluated from broken symmetry solutions for antiferromagnetic (AFM) and ferromagnetic (FM) magnetic states . The electronic structure of the magnetic systems was characterized by the unrestricted corresponding orbitals , which described the magnetic exchange pathways and the overlap of the corresponding magnetic orbitals. The Heisenberg -Dirac-Van Vleck spin Hamiltonian that described the exchange coupling of C and C-G systems follows: