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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...
Autores principales: | Zhao, Pei-Pei, Wang, Yong-Cheng, Sheng, Yang, Jia, Yi-Ming |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2017
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Materias: | |
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 |
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