Table 7.

Charge distribution based on Merz-Singh-Kollman population analysis of selected atoms in modeled oxidation processes of 2,6-dinitrotoluene 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
2,6-dinitrotoluene Cm attack				2,6-dinitrotoluene C1-C2 attack
H	0.254	0.403	0.373	C 1	0.045	0.136	0.289
C m	−0.695	−0.745	−0.048	C 2	0.104	0.330	0.941
O 1	−0.532	−0.650	−0.820	O 1	−0.539	−0.413	−0.618
O 2	−0.532	−0.541	−0.587	O 2	−0.539	−0.473	−0.711
Mn	1.148	1.242	1.201	Mn	1.186	1.087	1.103
O 3	−0.543	−0.533	−0.647	O 3	−0.552	−0.520	−0.585
O 4	−0.536	−0.538	−0.640	O 4	−0.551	−0.523	−0.589
2,6-dinitrotoluene C2-C3 attack				2,6-dinitrotoluene C3-C4 attack
C 2	0.070	0.071	0.293	C 3	−0.302	−0.012	0.136
C 3	−0.259	0.221	0.658	C 4	0.023	−0.139	0.399
O 1	−0.525	−0.477	−0.640	O 1	−0.518	−0.450	−0.570
O 2	−0.537	−0.479	−0.694	O 2	−0.533	−0.462	−0.607
Mn	1.161	1.171	1.155	Mn	1.151	1.107	1.070
O 3	−0.542	−0.538	−0.593	O 3	−0.542	−0.542	−0.597
O 4	−0.535	−0.546	−0.606	O 4	−0.543	−0.555	−0.613