Figure 1 : Optimized geometries and important geometrical
parameters of S2N2 ,
[S2N2(Mo(NO)Cl4)]¯(1Mo ) and
S2N2[Mo(NO)Cl4)2]22¯(2Mo ) at the BP86/TZ2P/ZORA level of theory using ADF program
package. Distances are given in angstroms (Å) and angles are given in
degrees (°). The number of imaginary frequencies (Nimg) and the point
group symmetry are also given. Experimental parameters from crystal
structure are given in italics (red colour).