Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

Herein we interrogate a type of heterolytic fragmentation reaction called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations. We demonstrate that substituents, ele...

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Detalles Bibliográficos
Autores principales: Laconsay, Croix J., Tsui, Ka Yi, Tantillo, Dean J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7059201/
https://www.ncbi.nlm.nih.gov/pubmed/32190279
http://dx.doi.org/10.1039/c9sc05161a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7059201/
https://www.ncbi.nlm.nih.gov/pubmed/32190279
http://dx.doi.org/10.1039/c9sc05161a

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