Table 4.

Charge distribution based on Merz-Singh-Kollman population analysis of selected atoms in modeled oxidation processes of toluene with permanganate ions (R – reactants, TS – transition states, P – products) at IEFPCM/B3LYP/6-31+G(d,p) theory level

Parameter	R	TS	P	Parameter	R	TS	P
Toluene Cm				Toluene C1-C2 attack
H	0.202	0.435	0.396	C 1	0.383	0.381	0.782
C m	−0.628	−0.782	0.196	C 2	−0.324	0.246	0.638
O 1	−0.543	−0.708	−0.867	O 1	−0.546	−0.567	−0.721
O 2	−0.539	−0.632	−0.677	O 2	−0.546	−0.572	−0.764
Mn	1.163	1.219	1.244	Mn	1.192	1.172	1.152
O 3	−0.542	−0.619	−0.672	O 3	−0.553	−0.646	−0.659
O 4	−0.544	−0.619	−0.662	O 4	−0.551	−0.668	−0.669
Toluene C2-C3 attack				Toluene C3-C4 attack
C 2	−0.320	−0.067	0.401	C 3	−0.105	0.213	0.347
C 3	−0.107	0.220	0.327	C 4	−0.177	−0.054	0.67
O 1	−0.543	−0.485	−0.635	O 1	−0.555	−0.544	−0.675
O 2	−0.546	−0.519	−0.671	O 2	−0.555	−0.524	−0.680
Mn	1.183	1.110	1.150	Mn	1.226	1.176	1.108
O 3	−0.543	−0.636	−0.660	O 3	−0.560	−0.653	−0.650
O 4	−0.552	−0.663	−0.671	O 4	−0.559	−0.675	−0.661