Table 2.
(a) 5′-hydroxylation | (b) N-methylhydroxylation | Barrier differencea | |||
---|---|---|---|---|---|
HS | LS | HS | LS | ||
BP86 | 15.4 | 17.0 | 18.9 | 21.0 | 3.5 |
BLYP | 18.8 | 20.2 | 21.6 | 23.3 | 2.8 |
B3LYP* | 20.9 | 23.5 | 23.6 | 26.5 | 2.7 |
B3LYP | 22.2 | 23.5 | 24.9 | 26.6 | 2.7 |
B3PW91 | 20.0 | 22.6 | 23.2 | 26.1 | 3.2 |
The difference between the lowest barriers calculated for the two reaction pathways.