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Temperature and Pressure-Dependent Rate Constants for the Reaction of the Propargyl Radical with Molecular Oxygen
[Image: see text] Ab initio CCSD(T)/CBS(T,Q,5)//B3LYP/6-311++G(3df,2p) calculations have been conducted to map the C(3)H(3)O(2) potential energy surface. The temperature- and pressure-dependent reaction rate constants have been calculated using the Rice–Ramsperger–Kassel–Marcus Master Equation model...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9494672/ https://www.ncbi.nlm.nih.gov/pubmed/36157753 http://dx.doi.org/10.1021/acsomega.2c04316 |