Integrated Study of the Dinitrobenzene Electroreduction Mechanism by Electroanalytical and Computational Methods

Table 5

Spin density (𝜌) distribution in NPHA RA, free energy (Δ𝐺) and activation energy (𝐸_𝑎) of the OH anion split-off.

RA	NO2		NHOH		Δ𝐺,	𝐸a,
	𝜌N	𝜌O	𝜌N	𝜌O	kcal⋅mol^−1	kcal⋅mol^−1
2-NPHA	0.338	0.233	0.027	0.006	−4.9	9.0
3-NPHA	0.320	0.221	−0.001	−0.002	−3.5	10.0
4-NPHA	0.333	0.215	0.018	0.008	−5.2	8.1
	—	—	—	—	—	14.0 [68]