Density functional theory on the hydrolysis mechanism of TADFIW

The hydrolysis mechanism of formoxyl of TADFIW was studied by a density-functional theory method in B3LYP/6-31G(d, p) level. The results showed that, when hydrolysis reaction of formoxyl of TADFIW took place, the oxygen atom of carbon-oxygen double bond had negative charges with 0.619e, while the carbon atom had positive charges with 0.471e in transition state. The carbon atom of formoxyl was attacked by the nucleophilic reagent water molecule. The bond length of carbon-nitrogen increased from 0.1310mm to 0.1491mm.One hydrogen atom of water molecule was separated from the oxygen atom and transferred to the nitrogen atom. The activation energy was 125.92kJ/mol. The hydrolysis of the formoxyl of TADFIW easily took place from the view of thermodynamics. The transition state of the hydrolysis reaction of one acetyl was designed. The activation energy was 158.76kJ/mol. The formoxyl had a prior reaction over acetyl in TADFIW.