Research Article
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 | (kJ/mol) | (kJ/mol) | (kJ/mol) | (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 |
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