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- W2371120213 abstract "MPW1K/6-31+G(d,p),BHandHLYP/6-31+G(d,p),and MPWB1K/6-31+G(d,p) levels of theory are employed to optimize the geometries of stationary points for the mechanisms of gas-phase ozonolysis of Allyl alcohol.The single-point energy calculations are refined at the HL level of theory based on the MPW1K-optimized geometries.The frequencies at the MPW1K level of theory are used to evaluate ZPVE corrections to the single-point energies.Two different reactive sites of allyl alcohol,C=C and OH groups have been investigated,and results confirm that the C=C group is a highly reactive site.The calculated mechanisms indicate that in ozone-allyl alcohol reaction the yields of OH might be trivial,which is different from the reactions of ozone with unsaturated hydrocarbons." @default.
- W2371120213 created "2016-06-24" @default.
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- W2371120213 date "2010-01-01" @default.
- W2371120213 modified "2023-09-24" @default.
- W2371120213 title "Mechanisms of ozonolysis of zllyl alcohol:a density functional theory study" @default.
- W2371120213 hasPublicationYear "2010" @default.
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