. 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

Table 3.

Free energy barriers (in kcal/mol) calculated at the B3LYP/B2//B3LYP/B1+2NH^⋯S+solv level (with thermal corrections) for the first step of nicotine C_α-H hydroxylation.

(a) 5′-hydroxylation		(b) N-methylhydroxylation
HS	26.7	HS	27.6
LS	25.8	LS	27.5