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Theoretical study on the reaction mechanism of chlordimeform with OH radicals

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Abstract

A theoretical investigation on the multiple-channel degradation mechanism of chlordimeform with OH radicals in the atmosphere was completed using a dual-level direct dynamics method. The equilibrium geometries and the corresponding harmonic vibrational frequencies of the stationary points were obtained at the M06-2X/6-311++G(d,p) level. The minimum energy paths (MEP) were calculated at the same level, and energetic information was further refined at M06-2X/6-311++G(3df,2p) level. The rate constants for the 15 reaction channels were calculated by improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200–1,000 K. The total rate constants are in good agreement with the available experimental data and the three-parameter expression k(T) =2.62 × 10−18  T 2.71 exp (899.61/T) cm3molecule−1 s−1 was given. The calculated results indicate that the addition reaction of the carbon–nitrogen double bond is the major channel, while the abstraction reaction from the benzene ring of chlordimeform is the least competitive channel.

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Acknowledgments

The authors thank Professor Donald G. Truhlar for providing the POLYRATE 9.7 program. This work was supported by the National Basic Research Program of China (2012CB723308), the National Natural Science Foundation of China (51337002 and 50977019), the Doctoral Foundation by the Ministry of Education of China (20112303110005), and the Science Foundation for Distinguished Young Scholar of Heilongjiang Province (JC201206).

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Authors and Affiliations

  1. College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China

    Shengmin Sun, Kun Zhang, Yang Lu & Hui Zhang

  2. College of Food Engineering, Harbin University of Commerce, Harbin, 150076, People’s Republic of China

    Shengmin Sun

Authors
  1. Shengmin Sun
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  2. Kun Zhang
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  3. Yang Lu
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  4. Hui Zhang
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Corresponding author

Correspondence to Hui Zhang.

Electronic supplementary material

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Table S1

Calculated and experimental frequencies (in cm−1) of all the stationary points for the title reaction at the M06-2X/6-311++G(d,p) level. (DOC 97.5 kb)

Table S2

Calculated ICVT/SCT rate constants for abstraction reaction channels (in cm3molecule−1 s−1) at the M06-2X/6-311++G(3df,2p)// M06-2X/6-311++G(d,p) level between 200 and 1,000 K. (DOC 61 kb)

Table S3

Calculated ICVT/SCT rate constants for addition reaction channels (in cm3molecule−1 s−1) at the M06-2X/6-311++G(3df,2p)// M06-2X/6-311++G(d,p) level between 200 and 1,000 K. (DOC 69 kb)

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Sun, S., Zhang, K., Lu, Y. et al. Theoretical study on the reaction mechanism of chlordimeform with OH radicals. J Mol Model 20, 2519 (2014). https://doi.org/10.1007/s00894-014-2519-7

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  • DOI: https://doi.org/10.1007/s00894-014-2519-7

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