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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 7.

Figure 7

The frontier molecular orbitals involved in oxo transfer, starting from the DMSO-bound intermediate (I), the second transition state (TS2), a point along the S-O breaking coordinate at which the frontier orbitals have equal contributions from DMSO and Mo d (S-O distance of 1.93 Å), and the products with a S-O distance of 4.45 Å. Note that only O and S characters are reported for DMSO since contributions from C and H atoms are minor and that the coordinate system changes in going from I to the products.