Theoretical study of Ni(+) assisted C—C and C—H bond activations of propionaldehyde in the gas phase

The reactions of Ni(+) with propionaldehyde in the gas phase have been systematically investigated using density functional theory at the B3LYP/def2-TZVP level. The decomposition reaction mechanism has been identified. Our calculations indicated that Ni(+) can assist decomposition of propionaldehyde...

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Detalles Bibliográficos
Autores principales: Zhao, Pei-Pei, Wang, Yong-Cheng, Sheng, Yang, Jia, Yi-Ming
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5521852/
https://www.ncbi.nlm.nih.gov/pubmed/28819583
http://dx.doi.org/10.1016/j.comptc.2017.05.030

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5521852/
https://www.ncbi.nlm.nih.gov/pubmed/28819583
http://dx.doi.org/10.1016/j.comptc.2017.05.030

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