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Ozonolysis of Geraniol-Trans, 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal: Kinetics and Mechanisms

Ozonolysis of Geraniol-Trans, 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal: Kinetics and Mechanisms

Tadeu Leonardo, Edilson Clemente da Silva, Graciela Arbilla

J Phys Chem A. 2008 Jul 24;112(29):6636-45.

PMID: 18588276

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 x 10(-16) cm(3) 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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP110930	6-Methyl-5-hepten-2-one		110-93-0	Price

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