Table 3.

Bond lengths in aromatic rings (in Å) for HOMA analysis of 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 attack				Toluene C1-C2 attack
C1-C2	1.405	1.417	1.403	C1-C2	1.403	1.451	1.552
C2-C3	1.398	1.393	1.398	C2-C3	1.399	1.438	1.508
C3-C4	1.399	1.402	1.399	C3-C4	1.398	1.369	1.344
C4-C5	1.398	1.402	1.398	C4-C5	1.399	1.434	1.466
C5-C6	1.399	1.393	1.399	C5-C6	1.398	1.368	1.345
C1-C6	1.404	1.417	1.403	C1-C6	1.405	1.445	1.515
HOMA	0.958	0.909	0.962	HOMA	0.959	0.459	−1.890
EN	0.040	0.066	0.037	EN	0.039	0.224	1.157
GEO	0.002	0.025	0.001	GEO	0.002	0.317	1.733
Toluene C2-C3 attack				Toluene C3-C4 attack
C1-C2	1.404	1.449	1.519	C1-C2	1.404	1.373	1.347
C2-C3	1.398	1.444	1.537	C2-C3	1.399	1.438	1.509
C3-C4	1.399	1.437	1.508	C3-C4	1.398	1.444	1.538
C4-C5	1.399	1.369	1.345	C4-C5	1.399	1.440	1.509
C5-C6	1.399	1.434	1.467	C5-C6	1.398	1.368	1.345
C1-C6	1.404	1.372	1.349	C1-C6	1.405	1.442	1.475
HOMA	0.958	0.485	−1.722	HOMA	0.958	0.490	−1.701
EN	0.040	0.224	1.128	EN	0.040	0.224	1.117
GEO	0.002	0.291	1.594	GEO	0.002	0.286	1.584