The calculated rate constants are in good agreement with the experimental data, and the reactivity of hexenols with O 3 shows a strong dependence on their chemical structure based on the theoretical results.
The geometries, energies, and harmonic vibrational frequencies of each stationary point were obtained at the BH&HLYP/6-31+G(d,p) level of theory. To gain a deeper insight into the reactivity and mechanism, theoretical calculations were also performed for the title reactions with the methods of density functional theory (DFT) and transition-state theory (TST).
An absolute kinetic study is reported for the reactions of O 3 with a series of C6 hexenols, ( Z)-2-hexen-1-ol, ( Z)-3-hexen-1-ol, ( Z)-4-hexen-1-ol, ( E)-2-hexen-1-ol, ( E)-3-hexen-1-ol, and ( E)-4-hexen-1-ol.
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