aq represents charge on the individual atoms.b population on each pzatomic orbital in the compound. c bond order calculated by natural population analysis.
Table 2: Nucleus-Independent Chemical Shift (NICS) analysis ofS2N2 and S2N2 ring in , S2N2[Mo(NO)Cl4]¯(1Mo ) and S2N2[Mo(NO)Cl4]2(2Mo ) at the M06/def2-TZVPP level of theory.