Table 10.

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-nitrotoluene Cm attack
H	0.214	0.395	0.474
C m	−0.585	−0.824	0.294
O 1	−0.538	−0.648	−0.915
O 2	−0.543	−0.574	−0.713
Mn	1.175	1.212	1.285
O 3	−0.546	−0.567	−0.671
O 4	−0.548	−0.570	−0.674
2-nitrotoluene C1-C2 attack				2-nitrotoluene C2-C3 attack
C 1	0.191	0.382	0.472	C 2	0.055	0.136	0.638
C 2	0.126	0.451	1.042	C 3	−0.239	0.141	0.400
O 1	−0.534	−0.524	−0.716	O 1	−0.551	−0.495	−0.631
O 2	−0.528	−0.529	−0.772	O 2	−0.556	−0.485	−0.576
Mn	1.160	1.163	1.165	Mn	1.240	1.133	1.110
O 3	−0.550	−0.582	−0.618	O 3	−0.568	−0.570	−0.597
O 4	−0.541	−0.590	−0.622	O 4	−0.561	−0.585	−0.612
2-nitrotoluene C3-C4 attack				2-nitrotoluene C4-C5 attack
C 3	−0.271	0.063	0.408	C 4	−0.142	−0.144	0.159
C 4	−0.090	−0.063	0.187	C 5	−0.065	0.319	0.634
O 1	−0.516	−0.484	−0.620	O 1	−0.540	−0.490	−0.626
O 2	−0.531	−0.498	−0.640	O 2	−0.540	−0.512	−0.662
Mn	1.129	1.137	1.130	Mn	1.176	1.121	1.074
O 3	−0.534	−0.605	−0.638	O 3	−0.545	−0.590	−0.616
O 4	−0.540	−0.624	−0.642	O 4	−0.549	−0.610	−0.628
2-nitrotoluene C5-C6 attack				2-nitrotoluene C1-C6 attack
C 5	−0.127	0.342	0.335	C 1	0.234	0.440	0.780
C 6	−0.193	−0.305	0.414	C 6	−0.200	0.058	0.420
O 1	−0.545	−0.508	−0.671	O 1	−0.520	−0.537	−0.702
O 2	−0.544	−0.474	−0.619	O 2	−0.536	−0.528	−0.713
Mn	1.188	1.093	1.114	Mn	1.154	1.162	1.169
O 3	−0.548	−0.579	−0.629	O 3	−0.543	−0.604	−0.644
O 4	−0.547	−0.601	−0.638	O 4	−0.547	−0.626	−0.653