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S(N)2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN(–) + CH(3)Y [Y = F, Cl, Br, and I] Systems

[Image: see text] We characterize the Walden-inversion, front-side attack, and double-inversion S(N)2 pathways leading to Y(–) + CH(3)CN/CH(3)NC and the product channels of proton abstraction (HCN/HNC + CH(2)Y(–)), hydride-ion substitution (H(–) + YH(2)CCN/YH(2)CNC), halogen abstraction (YCN(–)/YNC(...

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Detalles Bibliográficos
Autores principales:	Kerekes, Zsolt, Tasi, Domonkos A., Czakó, Gábor
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8859826/ https://www.ncbi.nlm.nih.gov/pubmed/35107284 http://dx.doi.org/10.1021/acs.jpca.1c10448

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