RSC Adv.
 2023
DOI: 10.1039/d3ra02523c
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A theoretical study of the gas-phase reactions of propadiene with NO3: mechanism, kinetics and insights

Haomin Wang
1
,
Meilian Zhao
2
,
Qiwen Zuo
3
et al.

Abstract: 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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