Electronic structure and coordinate bonding nature of manganese(I) disulfur monoxide complex [MnS2O](+)

Relativistic ab initio molecular orbital calculations have been performed o n S2O and [MnS2O](+) in order to investigate the nature and energetics of t he interaction between the metal and S2O ligand. The results suggest that t he main bonding interactions between the fragment Mn+ and S2O is the sigma and pi-donative interactions and there is no pi back transfer from the disu lfur monoxide ligand to manganese. The interactions of pi type are weaker. For the coordinated S2O moiety, the unsubstituted sulfur S2 is the electrop hilic sile and the exocyclic oxygen and substituted sulfur S1 are nucleophi lic sites. The electronic structure of [MnS2O](+) is analyzed in detail as measured by Wiberg's bond indices, charge distributions and orbital populat ions. (C) 1999 Elsevier Science B.V. All rights reserved.