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An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

A novel computational method is proposed in this work for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions. The method does not rely on either chemical intuition or assumed a priori mechanisms, and it works in a fully automated fashion. Its core...

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Detalles Bibliográficos
Autores principales: Varela, J. A., Vázquez, S. A., Martínez-Núñez, E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5577717/
https://www.ncbi.nlm.nih.gov/pubmed/28966776
http://dx.doi.org/10.1039/c7sc00549k