Haomin Wang, Meilian Zhao, Qiwen Zuo, Mingxing Liu, Xinyu He, Zhiguo Wang, Yuxi Sun, Ruojing Song, Yunju Zhang

A theoretical study of the gas-phase reactions of propadiene with NO3: mechanism, kinetics and insights

  • General Chemical Engineering
  • General Chemistry

In this study, the conversion mechanisms and kinetics of propadiene (CH2CCH2) induced by NO3 were researched using density functional theory (DFT) and transition state theory (TST) measurements.

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