Results and Discussion
In order to explore the ligand property ofS2N2 , we have studied the
complex formation of S2N2 with one and
two square pyramidal 14 valence electron
[Mo(NO)Cl4]¯metal fragment(s).
First, we describe the electronic structure and reactivity of
S2N2 ligand, followed by the bonding
nature in mono-metallic and bi-metallic transition metal complexes. The
optimized geometries of S2N2 ,
S2N2[Mo(NO)Cl4]¯(1Mo ) and
S2N2[Mo(NO)Cl4]22¯ (2Mo ) complexes at the BP86/TZ2P level of theory using scalar
relativistic ZORA are given in figure 1. All structures are minima on
the potential energy surface. The geometrical parameters of the
optimized structure of S2N2 and2Mo are close to the experimentally reported geometrical
parameters in the crystal structure.[54,55] The
geometrical parameters of the gas-phase structure of
S2N2 is also close to our calculated
values (Table S4).[56]