Table 1.

Global and local electronic properties of diarylnitrones 1a–g and TBMN 2.

	R	ω [eV]	N [eV]	P-C	P-O	NC [eV]	NO [eV]	P+α	P+β	ωα [eV]	ωβ [eV]
1a	OMe	1.48	3.98	0.04	0.41	0.16	1.62
1b	Me	1.60	3.77	0.10	0.44	0.38	1.64
1c	H	1.67	3.64	0.14	0.44	0.51	1.61
1d	F	1.71	3.60	0.12	0.43	0.44	1.56
1e	Cl	1.87	3.48	0.12	0.42	0.41	1.47
1f	Br	1.88	3.49	0.11	0.41	0.37	1.45
1g	COOMe	2.11	3.39	0.15	0.43	0.50	1.47
2	-	3.23	1.09					0.13	0.22	0.41	0.71