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