In an article, author is Zhang Fu-Lan, once mentioned the application of 352-34-1, Name: 1-Fluoro-4-iodobenzene, Name is 1-Fluoro-4-iodobenzene, molecular formula is C6H4FI, molecular weight is 222, MDL number is MFCD00001052, category is benzoxazole. Now introduce a scientific discovery about this category.
Theoretical Study on the Reaction Mechanism of o-Aminophenol, Acetic Acid and Phosphorus Oxytrichloride One-pot to Form 2-Methyl Benzoxazole
The reaction mechanism of o-aminophenol, acetic acid and phosphorus oxytrichloride in one -pot to form 2 -methyl benzoxazole was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the GGA/PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Two possible reaction pathways were investigated in this study. The result indicates that the reaction Re -> TS1 -> IM1 -> TSA2 -> IMA2 -> TSA3 -> IMA3 -> TSA4 -> IMA4 -> TSA5 -> P2 is the main pathway, the activation energy of which is the lowest. Re -> TS1 -> IM1 is the rate -limiting step, with the activation energy being 221.54 kJ.mol(-1) and the reaction heat being 10.06 kJ.mol(-1). The dominant product predicted theoretically is in agreement with the experiment results.
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Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem