The postulated intermediates in the base-free and base-assisted addition of OsO 4 to styrene have been investigated at the B3LYP/6-311G** level of the theory. N(CH 3 ) 2 (Ph) was chosen as the base of the resin-OsO 4 . According to our model calculations the [2+3] addition was found to be favorable with an activation of <45.00 kJ/mol. In contract, the reaction barriers for the [2+2] cycloaddition remain high (>155.00 kJ/mol). In addition, the electronic structure analysis of the molecules was carried out by nature bond orbital (NBO). The computational results were in reasonable agreement with experimental results.cycloaddition, resin-OsO 4, density functional theory
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