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Computational study of the unimolecular and bimolecular decomposition mechanisms of propylamine
A detailed computational study of the dehydrogenation reaction of trans-propylamine (trans-PA) in the gas phase has been performed using density functional method (DFT) and CBS-QB3 calculations. Different mechanistic pathways were studied for the reaction of n-propylamine. Both thermodynamic functio...
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| Publicado no: | Sci Rep |
|---|---|
| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7366726/ https://ncbi.nlm.nih.gov/pubmed/32678287 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-68723-7 |
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