A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One

Table 6

Global reactivity indices of diarylnitrone (TAC) with various substituents at the meta position. Orbital energies are in eV.

Substrates	HOMO	LUMO	μ	Η	Ω	ΔNmax	N
H	−6.08	−1.79	−3.94	4.29	1.80	0.92	3.28
CH3	−5.97	−1.72	−3.84	4.26	1.74	0.90	3.39
OCH3	−5.99	−1.67	−3.83	4.32	1.70	0.89	3.37
(CH3)2N	−5.25	−1.46	−3.35	3.79	1.48	0.88	4.11
Br	−6.51	−2.21	−4.36	4.30	2.21	1.01	2.86
NO2	−7.05	−2.94	−5.00	4.10	3.04	1.22	2.32