New discoveries in chemical research and development in 2021. As an important bridge between the micro, chemistry is one of the main methods and means for humans to understand and transform the material world. In an article, author is Zhang Fu-Lan, once mentioned the application of 352-34-1, SDS of cas: 352-34-1, category is benzoxazole. Now introduce a scientific discovery about this category.
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