Table 4 Natural charge and WBI analysis of TS1
System |
Natural charge on |
Natural charge
on |
Natural charge on |
WBI of bond |
WBI of
bond |
WBI of bond |
|
C2 |
H4 |
S5/Se5 |
C2-H4 |
S5-H4/Se5-H4 |
S5-H4/Se5-H4 |
Hydrothiolation TS1 |
Hydrothiolation TS1 |
Hydrothiolation TS1 |
Hydrothiolation TS1 |
Hydrothiolation TS1 |
Hydrothiolation TS1 |
Hydrothiolation TS1 |
IH |
0.202 |
0.218 |
-0.433 |
0.533 |
0.404 |
0.404 |
IMe |
0.198 |
0.171 |
-0.329 |
0.432 |
0.525 |
0.525 |
INH2
|
0.194 |
0.181 |
-0.314 |
0.462 |
0.492 |
0.492 |
ICN |
0.197 |
0.270 |
-0.262 |
0.705 |
0.206 |
0.206 |
IMes |
0.218 |
0.178 |
-0.331 |
0.435 |
0.518 |
0.518 |
IOH |
0.387 |
0.232 |
-0.446 |
0.621 |
0.309 |
0.309 |
IOMe |
0.369 |
0.211 |
-0.391 |
0.592 |
0.348 |
0.348 |
ISH |
-0.173 |
0.237 |
-0.411 |
0.531 |
0.397 |
0.397 |
ISMe |
-0.175 |
0.202 |
-0.334 |
0.511 |
0.434 |
0.434 |
BH |
0.231 |
0.219 |
-0.408 |
0.577 |
0.360 |
0.360 |
BMe |
0.240 |
0.172 |
-0.324 |
0.443 |
0.515 |
0.515 |
TH |
0.258 |
0.172 |
-0.338 |
0.397 |
0.556 |
0.556 |
TMe |
0.266 |
0.152 |
-0.286 |
0.343 |
0.616 |
0.616 |
PH |
0.295 |
0.192 |
-0.377 |
0.465 |
0.480 |
0.480 |
PMe |
0.287 |
0.157 |
-0.304 |
0.388 |
0.570 |
0.570 |
Hydroselenation TS1 |
Hydroselenation TS1 |
Hydroselenation TS1 |
Hydroselenation TS1 |
Hydroselenation TS1 |
Hydroselenation TS1 |
Hydroselenation TS1 |
IH |
0.177 |
0.169 |
-0.298 |
0.442 |
0.442 |
0.515 |
IMe |
0.185 |
0.123 |
-0.202 |
0.334 |
0.334 |
0.640 |
INH2
|
0.161 |
0.118 |
-0.144 |
0.348 |
0.348 |
0.627 |
ICN |
0.178 |
0.221 |
-0.150 |
0.646 |
0.646 |
0.288 |
IMes |
0.188 |
0.119 |
-0.158 |
0.302 |
0.302 |
0.670 |
IOH |
0.374 |
0.190 |
-0.337 |
0.517 |
0.517 |
0.430 |
IOMe |
0.334 |
0.138 |
-0.192 |
0.458 |
0.458 |
0.508 |
ISH |
-0.185 |
0.184 |
-0.273 |
0.437 |
0.437 |
0.514 |
ISMe |
-0.171 |
0.148 |
-0.214 |
0.384 |
0.384 |
0.582 |
BH |
0.228 |
0.167 |
-0.306 |
0.442 |
0.442 |
0.517 |
BMe |
0.231 |
0.124 |
-0.204 |
0.334 |
0.334 |
0.640 |
TH |
0.229 |
0.116 |
-0.182 |
0.294 |
0.294 |
0.671 |
TMe
PH
PMe
|
0.213
0.265
0.195
|
0.092
0.136
0.078
|
-0.096
-0.236
-0.001
|
0.234
0.363
0.095
|
0.234
0.363
0.095
|
0.742
0.602
0.886
|