MNDO and DFT Computational Study on the Mechanism of the Oxidation of 1,2-Diphenylhydrazine by Iodine

Table 1

Heat of formation and other activation parameters of reacting species.

S/N	Reacting species	Heat of formation at 298.15 K using DFT	Activation parameters at 298.15 K using MNDO
		𝐸 (kJ/mol)	Δ𝐻^∘ (kJ/mol)	Δ𝐺^∘ (kJ/mol)	Δ𝑆^∘ (kJ/mol·K)
1	I2	−37,327,532.08	114.05	36.73	259.34
2	AH2	−1,507,000.75	952.60	818.08	451.19
3	TS1	−31,804,644.68	1089.71	911.31	598.35
4	AH	−1,505,357.68	849.15	716.12	446.20
5	HI	−18,168,774.40	119.36	57.88	206.18
6	I^−	−18,157,470.45	0.00
7	TS2	−19,669,188.83	1766.33	1574.84	642.26
8	TS3	−36,834,591.95
9	A	−1,503,817.83	900.32	769.20	439.76
10	TS*	−37,824,591.91	1111.05	934.95	590.65