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. Author manuscript; available in PMC: 2013 Jul 10.
Published in final edited form as: J Chem Theory Comput. 2012 May 21;8(7):2328–2335. doi: 10.1021/ct200886j

Figure 5.

Figure 5

Key structural features of the associative mechanism. (a) Bond distances of the Pγ –Os bond (black circles) and a Pγ –Ow interatomic distance (red diamonds) as the Pγ –Os distance (reaction coordinate) increases. (b) O– Pγ –O angle (black circles) as a function of increasing Pγ – Os bond distance.