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. Author manuscript; available in PMC: 2011 Jun 23.
Published in final edited form as: J Am Chem Soc. 2010 Jun 23;132(24):8359–8371. doi: 10.1021/ja910369c

Figure 9.

Figure 9

Oxo transfer occurs as a concerted electron transfer mechanism. As the S-O distance is increased along the reaction coordinate, the S-O σ* orbital is stabilized and its O p character is increased reflecting electron transfer from oxygen to sulfur. These orbital changes further facilities electron transfer from the molybdenum by increasing the mixing coefficients between the Mo dz2 and S-O σ* orbitals. Note that the orbital compositions are for free DMSO with the indicated S–O distances.