Spin‐orbit effects on the ring current strengths of the substituted cyclophosphazene: cc‐P3₃N3₃X6₆(X=H, F, Cl, Br, I, At, Ts)(X=H,F,Cl,Br,I,At,Ts)

This work reports the magnetic index of aromaticity of cyclophosphazene (‐PNH) and their halogenated cyclic derivatives: ‐PNF, ‐PNCl, ‐PNBr, ‐PNI, ‐PNAt and ‐PNTs. This index, also known as ring‐current strength, is calculated by numerical integration of the magnetically‐induced current density vector field which is generated by a perturbing external magnetic field. Due to the presence of heavy atoms in ‐PNX, important relativistic were expected. Accordingly, all‐electron density functional theory (DFT) calculations were carried out using the four‐component Dirac‐Coulomb (DC) Hamiltonian, including scalar and spin‐orbit relativistic effects. The values were also compared with the corresponding spin‐free (scalar relativistic) ones.