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...

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Detalles Bibliográficos
Autores principales: Pham, Tien V., Trang, Hoang T. T., Nguyen, Hue Minh Thi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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