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Supported by the Scientific and Technological Research Program of Chongqing Municipal Education Commission(KJ1601215);the Ministry of Education "Chunhui Plan"(Z2016177)
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, ...