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 5

Global reactivity indices of diarylnitrone (TAC) with various substituents at the para 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	−5.93	−1.71	−3.82	4.23	1.73	0.90	3.43
OCH3	−5.86	−1.73	−3.80	4.12	1.75	0.92	3.51
(CH3)2N	−5.25	−1.38	−3.32	3.86	1.42	0.86	4.12
Br	−6.19	−1.99	−4.09	4.20	1.99	0.97	3.18
NO2	−6.71	−2.79	−4.75	3.92	2.87	1.21	2.66