Table 8.

Bond lengths in aromatic rings (in Å) for HOMA analysis of 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
C1-C2	1.410	1.444	1.412	C1-C2	1.409	1.475	1.582
C2-C3	1.396	1.394	1.396	C2-C3	1.396	1.405	1.508
C3-C4	1.391	1.391	1.391	C3-C4	1.391	1.379	1.344
C4-C5	1.391	1.391	1.391	C4-C5	1.391	1.407	1.450
C5-C6	1.396	1.395	1.396	C5-C6	1.396	1.378	1.349
C1-C6	1.408	1.444	1.412	C1-C6	1.409	1.484	1.537
HOMA	0.956	0.726	0.944	HOMA	0.956	0.243	−2.502
EN	0.029	0.123	0.035	EN	0.029	0.286	1.398
GEO	0.015	0.151	0.021	GEO	0.015	0.470	2.104
2,6-dinitrotoluene C2-C3 attack				2,6-dinitrotoluene C3-C4 attack
Parameter	R	TS	P	Parameter	R	TS	P
C1-C2	1.408	1.435	1.527	C1-C2	1.409	1.386	1.353
C2-C3	1.396	1.457	1.562	C2-C3	1.396	1.459	1.517
C3-C4	1.392	1.459	1.500	C3-C4	1.391	1.444	1.536
C4-C5	1.391	1.353	1.339	C4-C5	1.391	1.395	1.501
C5-C6	1.397	1.433	1.463	C5-C6	1.396	1.389	1.342
C1-C6	1.409	1.392	1.354	C1-C6	1.409	1.437	1.478
HOMA	0.957	0.344	−2.063	HOMA	0.956	0.543	−1.695
EN	0.030	0.289	1.245	EN	0.029	0.237	1.140
GEO	0.013	0.367	1.819	GEO	0.015	0.220	1.556