Table 2.

Global and local electronic properties of benzonitrile N-oxide and its 4-R-substituted analogs (2a–h)

		Substituent		Global properties				Local properties
		R	σ p 0	μ (eV)	η (eV)	ω (eV)	N (eV)	P− O	P− C	NO (eV)	NC (eV)
	2a	NMe2	−0.83	−2.95	4.61	0.94	3.87	0.25	0.08	0.98	0.31
	2b	OMe	−0.27	−3.42	4.91	1.19	3.24	0.36	0.05	1.16	0.15
	2c	Me	−0.17	−3.69	4.97	1.37	2.95	0.42	0.01	1.23	0.04
	2d	H	0.00	−3.83	5.02	1.46	2.78	0.54	0.01	1.49	0.03
	2e	F	0.06	−3.85	5.02	1.47	2.76	0.43	0.01	1.20	0.03
	2f	Ac	0.40	−4.47	4.31	2.32	2.49	0.43	0.01	1.08	0.02
	2 g	CN	0.66	−4.63	4.47	2.40	2.25	0.43	0.02	0.96	0.03
	2 h	NO2	0.78	−5.04	4.03	3.15	2.07	0.48	0.04	0.98	0.09