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- W2000878882 abstract "A combined density functional theory and transition-state theory study of the mechanisms and reaction coefficients of gas-phase ozonolysis of geraniol-trans, 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal is presented. The geometries, energies, and harmonic vibrational frequencies of each stationary point were determined by B3LYP/6-31(d,p), MPW1K/cc-pVDZ, and BH&HLYP/cc-pVDZ methods. According to the calculations, the ozone 6-methyl-5-hepten-2-one reaction is faster than the ozone 6-hydroxy-4-methyl-4-hexenal reaction, but both are slower than the ozone geraniol-trans reaction. By using the BH&HLYP/cc-pVDZ data, a global rate coefficient of 5.9 × 10−16 cm3 molecule−1 s−1 was calculated, corresponding to the sum of geraniol-trans, 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal reactions with the ozone. These results are in good agreement with the experimental studies." @default.
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- W2000878882 date "2008-06-28" @default.
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- W2000878882 title "Ozonolysis of Geraniol-trans, 6-Methyl-5-hepten-2-one, and 6-Hydroxy-4-methyl-4-hexenal: Kinetics and Mechanisms" @default.
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- W2000878882 doi "https://doi.org/10.1021/jp8027534" @default.
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