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. Author manuscript; available in PMC: 2011 Jul 15.
Published in final edited form as: J Phys Chem B. 2010 Jul 15;114(27):9023–9030. doi: 10.1021/jp102225e

Figure 2.

Figure 2

Energy profiles with zero-point corrections for N-methylhydroxylation of nicotine by Cpd I. Values outside the parentheses are relative energies in the gas phase, while the values in parentheses involve effects of bulk polarity and NH⋯S hydrogen bond. RC: reactant complex. TS: transition state. IM: intermediate. PC: product complex. All values are in kcal/mol relative to 4RC.