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

Table 3

Quantum chemical data on the charge density distribution in RA and DA of DNB and rate constants of their protonation by various proton donors (DH).

RNO2	𝑄^0,maxRNO2•−	𝑄^0,maxRNO22−	DH	𝑘^protRNO2•−,; L mol^−1 s^−1	𝑘^protRNO22−,; L mol^−1 s^−1
1,2-DNB	−0.547	−0.707	phenol; benzoic acid [39]	(1.03±0.13)×10^2; 6.3⋅10^2	(2.65±0.60)×10^2; 4.7⋅10^8
1,3-DNB	−0.641	−0.679	phenol; ethanol; tert-butanol; 1-butyl-3-methyl-imidazolium cation; benzoic acid [39]	<5⋅10^−3; <5⋅10^−3; <5⋅10^−3; <5⋅10^−3; 3.9⋅10^2	(1.1±0.1)×10^2; 1.5; 1⋅10^−2; 82±6; 7.2⋅10^7
			quercetin [53]	(5.61±2.12)×10^2	(5.36±2.87)×10^5
			morin [53]	(3.37±1.28)×10^5	(5.48±2.07)×10^7
			rutin [53]	(5.61±2.12)×10^2	(9.10±3.44)×10^4
			𝛽-carotene [53]	(5.61±2.12)×10^2	(3.37±1.28)×10^5
			ascorbic acid [53]	(2.65±1.00)×10^4	(2.03±0.77)×10^8
1,4-DNB	−0.503	−0.683	phenol benzoic acid [39]	<5⋅10^−3; 670	13±2; 5.5⋅10^4