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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

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