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Theoretical investigations on mechanisms and kinetics of OH + (CH3)2NNH2 reaction in the atmosphere

  • Yizhen TangEmail author
  • Chenggang Lu
  • Zile Han
  • Fan Zhai
  • Zhihao Fu
Regular Article
  • 27 Downloads

Abstract

Using BMC-CCSD//B3LYP/6-311G(d,p) levels of theory, the mechanisms and kinetics of the OH + (CH3)2NNH2 reaction in atmosphere were investigated theoretically. The result indicates that both H-abstraction and substitution mechanisms are located, and the former one is dominant. Moreover, the product of (CH3)2NNH + H2O is more favorable than CH3N(CH2)NH2 + H2O in the H-abstraction mechanism. The calculated total rate constant shows negative temperature dependence below 500 K. It is in accordance with experimental study that slightly negative temperature dependence was found between 254 and 633 K. Moreover, the calculated rate constant shows significance variational effect from 200 to 3000 K, and methyl substitution effect plays an important role in the OH + (CH3)nNH2−nNH2 (n = 0,1 and 2) reactions.

Keywords

(CH3)2NNH2 Hydrogen abstraction OH radicals Rate constants 

Notes

Acknowledgements

This work has been supported by the National Natural Science Foundation of China (No. 41775119), and Focus on Research and Development Plan in Shandong Province (2018GSF117017). We would like to thank Professor Donald G. Thuhlar for providing the POLYRATE 2010-A program.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of Environmental and Municipal EngineeringQingdao University of TechnologyQingdaoPeople’s Republic of China
  2. 2.Shandong Academy for Environmental PlanningJinanPeople’s Republic of China
  3. 3.Goodlink Environmental Protection International Cooperation CenterJinanPeople’s Republic of China

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