A theoretical study of the gas-phase reactions of propadiene with NO: mechanism, kinetics and insights
RSC Advances, ISSN: 2046-2069, Vol: 13, Issue: 31, Page: 21383-21392
2023
- 1Citations
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Metrics Details
- Citations1
- Citation Indexes1
Article Description
In this study, the conversion mechanisms and kinetics of propadiene (CH = C CH) induced by NO were researched using density functional theory (DFT) and transition state theory (TST) measurements. The NO-addition pathways to generate IM1 (CHONOCCH) and IM2 (CHCONOCH) play a significant role. P3 (CHCONOCHO + H) was the dominant addition/elimination product. Moreover, the results manifested that one H atom from the -CH- group has to be abstracted by NO radicals, leading to the final product h-P1 (CHCCH + HNO). Due to the high barrier, the H-abstraction pathway is not important for the propadiene + NO reaction. In addition, the computed k value of propadiene reacting with NO at 298 K is 3.34 × 10 cm per molecule per s, which is in accordance with the experimental value. The computed lifetime of propadiene oxidized by NO radicals was assessed to be 130.16-6.08 days at 200-298 K and an altitude of 0-12 km. This study provides insights into the transformation of propadiene in a complex environment.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85166347871&origin=inward; http://dx.doi.org/10.1039/d3ra02523c; http://www.ncbi.nlm.nih.gov/pubmed/37465581; https://xlink.rsc.org/?DOI=D3RA02523C; https://dx.doi.org/10.1039/d3ra02523c; https://pubs.rsc.org/en/content/articlelanding/2023/ra/d3ra02523c
Royal Society of Chemistry (RSC)
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