Table 3 Stabilization Energies (in kcal/mol) of TS1,
RC, TS2 and INT/INT’ with respect to their corresponding reactants
System |
Hydrothiolation |
Hydrothiolation |
Hydrothiolation |
Hydrothiolation |
Hydroselenation |
Hydroselenation |
Hydroselenation |
Hydroselenation |
|
SE TS1 |
SE RC |
SE TS2 |
SE INT |
SE TS1 |
SE RC |
SE TS2 |
SE
INT |
IH |
3.32 |
-6.22 |
-87.34 |
-120.39 |
-0.95 |
-5.07 |
-82.14 |
-110.79 |
IMe |
-0.12 |
-4.93 |
-85.27 |
-102.10 |
-2.66 |
-4.47 |
-81.46 |
-96.21 |
INH2
|
0.79 |
-5.64 |
-90.22 |
-105.62 |
-1.82 |
-6.02 |
-87.11 |
-102.77 |
ICN |
18.21 |
-2.13 |
-126.49 |
-172.48 |
12.39 |
-1.52 |
-118.83 |
-162.37 |
IOH |
8.29 |
-6.50 |
-107.98 |
-143.43 |
3.23 |
-6.17 |
-98.53 |
-132.02 |
IOMe |
8.24 |
-4.31 |
-100.64 |
-134.84 |
2.99 |
-4.00 |
-93.74 |
-125.58 |
ISH |
4.66 |
-6.49 |
-88.71 |
-111.82 |
0.09 |
-6.14 |
-83.45 |
-106.75 |
ISMe |
4.81 |
-4.34 |
-86.10 |
-106.45 |
0.52 |
-3.96 |
-81.26 |
-101.19 |
BH |
6.88 |
-6.05 |
-88.91 |
-126.82 |
0.37 |
-5.63 |
-82.62 |
-117.07 |
BMe |
1.23 |
-4.55 |
-84.86 |
-118.24 |
-1.44 |
-3.92 |
-80.78 |
-109.94 |
TH |
-2.76 |
-6.43 |
-90.76 |
-124.71 |
-5.42 |
-6.17 |
-84.55 |
-111.50 |
TMe |
-4.13 |
-5.76 |
-86.46 |
-119.02 |
-5.05 |
-5.22 |
-82.14 |
-111.49 |
PH |
1.11 |
-3.74 |
-86.51 |
-119.65 |
-6.51 |
-8.00 |
-95.32 |
-130.88 |
PMe |
-0.36 |
-2.70 |
-78.84 |
-110.14 |
-6.00 |
-6.57 |
-95.00 |
-124.08 |