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Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangement

Abstract This study investigates the application of quantum mechanical (QM) and multiscale computational methods in understanding the reaction mechanisms and kinetics of SN2 reactions involving methyl iodide with NH2OH and NH2O−, as well as the Claisen rearrangement of 8-(vinyloxy)dec-9-enoate. Our...

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Principais autores: Maryam Haji Dehabadi, Hamid Saidi, Faezeh Zafari, Mehdi Irani
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Portfolio 2024-07-01
coleção:Scientific Reports
Assuntos:
Multiscale modeling
ORCA software
QM/MM
Reaction mechanism
Python scripting
Acesso em linha:https://doi.org/10.1038/s41598-024-67468-x
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