Table 1.

Computed global and local descriptors of the R₁, R₂and R₃ at the B3LYP/6-31+G(d) level.

	EHOMO(eV)	ELUMO(eV)	η (eV)	μ (eV)	ω (eV)	S (eV)	${\mathit{q}}_{\mathit{k}}$ (N)	${\mathit{q}}_{\mathit{k}}$ (N+1)	${\mathit{f}}_{\mathit{k}}^{+}$	${\mathit{S}}_{\mathit{k}}^{+}$	ωk (eV)	VS,max (a.u)
R1 (Carbonyl)	−7.938	−3.564	4.374	−5.751	3.780	0.114	−0.396	−0.323	0.073	0.00832	0.279	0.027
R2 (Carbonyl)	−6.298	−2.414	3.884	−4.356	2.442	0.128	−0.381	−0.329	0.052	0.00665	0.127	0.007
R3	−6.723	−0.524	6.199	−3.623	1.059	0.080