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]22¯(2Mo ) at the M06/def2-TZVPP level of theory.