NHC catalyst | Hydrothiolation | Hydrothiolation | Hydroselenation | Hydroselenation |
∆E1 (kcal/mol) | ∆E2 (kcal/mol) | ∆E1 (kcal/mol) | ∆E2 (kcal/mol) | |
IH | 9.53 | 33.06 | 4.13 | 28.66 |
IMe | 4.80 | 16.83 | 1.81 | 14.75 |
INH2 | 6.43 | 15.40 | 4.20 | 15.66 |
ICN | 20.33 | 45.99 | 13.91 | 43.53 |
IOH | 14.80 | 35.45 | 9.41 | 33.49 |
IOMe | 12.55 | 34.20 | 6.99 | 31.85 |
ISH | 11.15 | 23.11 | 6.23 | 23.30 |
ISMe | 9.15 | 20.34 | 4.48 | 19.92 |
BH | 12.93 | 37.92 | 6.01 | 34.45 |
BMe | 5.78 | 33.37 | 2.49 | 29.16 |
TH | 3.67 | 33.94 | 0.74 | 30.94 |
TMe | 1.62 | 32.56 | 0.17 | 29.35 |
PH# | 4.85 | 33.14 | 1.48 | 35.56 |
PMe# | 2.33 | 31.30 | 0.57 | 29.07 |
# implies values are computed at B3LYP/6-31+G(d) level | # implies values are computed at B3LYP/6-31+G(d) level | # implies values are computed at B3LYP/6-31+G(d) level | # implies values are computed at B3LYP/6-31+G(d) level | # implies values are computed at B3LYP/6-31+G(d) level |