Computational studies on thermo-kinetics aspects of pyrolysis of isopropyl acetate and its methyl, bromide and hydroxyl derivatives

The gas-phase decomposition kinetics of isopropyl acetate (IPA) and its methyl, bromide and hydroxyl derivatives into the corresponding acid and propene were investigated using density functional theory (DFT) with the ωB97XD and M06–2x functionals, as well as the benchmark CBS-QB3 composite method....

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Detalles Bibliográficos
Autores principales: Shojaei, S.H. Reza, Shiroudi, Abolfazl, Abdel-Rahman, Mohamed A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9626549/
https://www.ncbi.nlm.nih.gov/pubmed/36339763
http://dx.doi.org/10.1016/j.heliyon.2022.e11274

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9626549/
https://www.ncbi.nlm.nih.gov/pubmed/36339763
http://dx.doi.org/10.1016/j.heliyon.2022.e11274

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