Abstract
Relativistic ab initio molecular orbital calculations have been performed on S2O and [MnS2O]+ in order to investigate the nature and energetics of the interaction between the metal and S2O ligand. The results suggest that the main bonding interactions between the fragment Mn+ and S2O is the σ and π-donative interactions and there is no π back transfer from the disulfur monoxide ligand to manganese. The interactions of π type are weaker. For the coordinated S2O moiety, the unsubstituted sulfur S2 is the electrophilic sile and the exocyclic oxygen and substituted sulfur S1 are nucleophilic sites. The electronic structure of [MnS2O]+ is analyzed in detail as measured by Wiberg's bond indices, charge distributions and orbital populations.
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