Cycloaddition mechanism for the resin-OsO 4 -catalyzed of styrene: A DFT study
作者： XingHui Zhang , KeTai Wang , Ran Fang
DOI: 10.1007/S11426-007-0130-9
关键词:
摘要: The postulated intermediates in the base-free and base-assisted addition of OsO4 to styrene have been investigated at B3LYP/6-311G** level theory. N(CH3)2(Ph) was chosen as base resin-OsO4. According our model calculations [2+3] found be favorable with an activation 155.00 kJ/mol). In addition, electronic structure analysis molecules carried out by nature bond orbital (NBO). computational results were reasonable agreement experimental results.
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