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Mechanistic Analysis of Alkyne Haloboration: A DFT, MP2, and DLPNO-CCSD(T) Study

[Image: see text] Stereocontrol of the alkyne haloboration reaction has received attention in many experimental but few theoretical studies. Here we present a detailed quantum-chemical study of mechanisms leading to Z versus E isomers of haloboration products, considering acetylene and propyne combi...

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Detalles Bibliográficos
Autores principales:	Stošek, Jakub, Semrád, Hugo, Mazal, Ctibor, Munzarová, Markéta
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405270/ https://www.ncbi.nlm.nih.gov/pubmed/37489760 http://dx.doi.org/10.1021/acs.jpca.3c00607

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