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Structural Chemistry

, Volume 30, Issue 1, pp 127–135 | Cite as

Theoretical study on the gas-phase reaction of acetaldehyde with methoxy radical

  • Yunju ZhangEmail author
  • Ruojing Song
  • Yuxi Sun
  • Rongshun Wang
Original Research
  • 51 Downloads

Abstract

The reaction of acetaldehyde with methoxy radical has been investigated theoretically by means of quantum chemistry methods at the BMC-QCISD//B3LYP/6-311+G(d,p) level. The title reaction included three manners, namely, H-abstraction, C-addition-elimination, and C-addition-isomerization-elimination. Based on our calculated results, the formation of adduct IM1 is not a nucleophilic addition reaction, but a π addition reaction. Rice–Ramsperger–Kassel–Marcus-transition state theory calculations are carried out for the total and individual rate constants of the determinant channels over a wide range of temperatures and pressures. The major products for the title reaction are CH3CO and CH3OH. The calculated rate constant (8.73 × 10−15 cm3 molecule−1 s−1) agrees well with the experimental value (k1 = 8.30 × 10−15 cm3 molecule−1 s−1 and 4.23 × 10−15 cm3 molecule−1 s−1).

Keywords

Acetaldehyde Methoxy radical PES RRKM 

Notes

Funding information

This work was supported by the Natural Science Foundations of China (No. 21707062), Scientific Research Starting Foundation of Mianyang Normal University (No. QD2016A007), and Sichuan Education Department Fund (No. 17ZB0207).

This work was also supported by Sichuan Education Department Fund (No. 12ZA080) and Mianyang Normal University for Excellent Plan Fund (No. QD2012A06) and supported by the Open Project Program of Beijing Key Laboratory of Flavor Chemistry, Beijing Technology and Business University (BTBU), Beijing 100048, China.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2018_1181_MOESM1_ESM.docx (8.9 mb)
ESM 1 (DOCX 9133 kb)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Yunju Zhang
    • 1
    • 2
    Email author
  • Ruojing Song
    • 1
  • Yuxi Sun
    • 1
    • 2
    • 4
  • Rongshun Wang
    • 3
  1. 1.Key Laboratory of Photoinduced Functional MaterialsMianyang Normal UniversityMianyangPeople’s Republic of China
  2. 2.Beijing Technology and Business UniversityBeijingPeople’s Republic of China
  3. 3.Institute of Functional Material Chemistry, Faculty of ChemistryNortheast Normal UniversityChangchunPeople’s Republic of China
  4. 4.Key Laboratory of Life-Organic AnalysisQufu Normal UniversityQufuPeople’s Republic of China

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