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...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:Sci Rep
Prif Awduron: Almatarneh, Mansour H., Al Omari, Rima, Omeir, Reema A., Al Khawaldeh, Ahmad, Afaneh, Akef T., Sinnokrot, Mutasem, Al Akhras, Alaa, Marashdeh, Ali
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: Nature Publishing Group UK 2020
Pynciau:
Article
Mynediad Ar-lein: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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