NHC catalyst |
∆E2 Hydrothiolation
(kcal/mol) |
∆E2 Hydrothiolation (kcal/mol) |
∆E2 Hydrothiolation (kcal/mol) |
∆E2 Hydroselenation (kcal/mol) |
∆E2 Hydroselenation (kcal/mol) |
∆E2 Hydroselenation (kcal/mol) |
# implies values are computed at B3LYP/6-31+G(d)
level, * corresponding TSs could not be located on the PES. |
# implies values are computed at B3LYP/6-31+G(d)
level, * corresponding TSs could not be located on the PES. |
# implies values are computed at B3LYP/6-31+G(d)
level, * corresponding TSs could not be located on the PES. |
# implies values are computed at B3LYP/6-31+G(d)
level, * corresponding TSs could not be located on the PES. |
# implies values are computed at B3LYP/6-31+G(d)
level, * corresponding TSs could not be located on the PES. |
# implies values are computed at B3LYP/6-31+G(d)
level, * corresponding TSs could not be located on the PES. |
# implies values are computed at B3LYP/6-31+G(d)
level, * corresponding TSs could not be located on the
PES. |