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. Author manuscript; available in PMC: 2016 Feb 24.
Published in final edited form as: J Phys Chem A. 2009 Mar 12;113(10):2176–2182. doi: 10.1021/jp810548d

Scheme 3.

Scheme 3

The rate limiting step of the reaction catalyzed by TS. Two possibles mechanismes are depicted; A, the concerted mechanism, and B, the stepwise mechanism. The link-atoms between the QM and the MM regions are indicated as •.