Issue 15, 2004
From the journal:

Physical Chemistry Chemical Physics

Kinetic measurements for the reactions of ozone with crotonaldehyde and its methyl derivatives and calculations of transition-state theory†

Kei Sato,*a   Björn Klotz,‡a   Tetsuya Taketsugub  and  Toshiyuki Takayanagic  

* Corresponding authors

a Atmospheric Environmental Division, National Institute for Environmental Studies, 16-2 Onogawa Tsukuba, Ibaraki, Japan

b Department of Chemistry, Ochanomizu University, 2-1-1 Otsuka Bunkyo, Tokyo, Japan

c Department of Chemistry, Saitama University, Shimo-Okubo 225, Sakura, Saitama, Saitama, Japan

Abstract

The rate coefficients for the reactions of O3 with six unsaturated carbonyls have been measured with the relative-rate method in the presence of a sufficient radical scavenger. The experiments were conducted using a 6-m3 reaction chamber combined with a long-path FTIR system. The rate coefficients (measured in 10−18 cm3 molecule−1 s−1) were 1.58 ± 0.23 for crotonaldehyde, 1.59 ± 0.22 for trans-2-pentenal, 1.82 ± 0.26 for 3-methyl-2-butenal, 5.34 ± 0.73 for trans-2-methyl-2-butenal, 29.5 ± 4.1 for 3-pentene-2-one and 8.3 ± 1.1 for mesityl oxide. Conventional transition-state theory (CTST) calculations based on ab initio molecular orbital and density functional methods were performed to evaluate the rate constants for nine unsaturated carbonyls including six compounds examined in the present experiment as well as acrolein, methacrolein, and methyl vinyl ketone. A log–log plot of the rate coefficients measured in the present and previous works vs. the calculated results of the rate constants, showed a linear relationship.

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Article information

DOI
https://doi.org/10.1039/B402496F
Article type
Paper
Submitted
19 Feb 2004
Accepted
12 May 2004
First published
03 Jun 2004

Phys. Chem. Chem. Phys., 2004,6, 3969-3976

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Kinetic measurements for the reactions of ozone with crotonaldehyde and its methyl derivatives and calculations of transition-state theory

K. Sato, B. Klotz, T. Taketsugu and T. Takayanagi, Phys. Chem. Chem. Phys., 2004, 6, 3969 DOI: 10.1039/B402496F

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