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]