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. Author manuscript; available in PMC: 2013 Aug 16.
Published in final edited form as: J Phys Chem B. 2012 Aug 7;116(32):9580–9594. doi: 10.1021/jp301456j

Figure 12.

Figure 12

The optimized structures of the intermediates (IC1 and IC2), transition states (TS1 and TS2) and product complex (PC) for Mechanism 1 and Mechanism 2 (substrate I). Distances are in angstrom (Å). Color key: C (gray); O (red); N (blue); and H (white).