Mechanism of magnesium carbenoid 1,3-C-H insertion: a DFT study

Autor:	Tsuyoshi Satoh, Tsutomu Kimura
Rok vydání:	2015
Předmět:	Magnesium Organic Chemistry Three-center two-electron bond chemistry.chemical_element Photochemistry Medicinal chemistry Cyclopropane chemistry.chemical_compound chemistry Nucleophile Electrophile SN2 reaction Density functional theory Physical and Theoretical Chemistry Carbenoid
Zdroj:	Journal of Physical Organic Chemistry. 28:509-512
ISSN:	0894-3230
DOI:	10.1002/poc.3440
Popis:	The 1,3-C–H insertion of magnesium carbenoid and related species was investigated via density functional theory (DFT) calculations. The 1,3-C–H insertion occurred according to an SN2-like mechanism wherein the nucleophilic C–H bond attacked the electrophilic carbenoid carbon atom. The activation energies for the 1,3-C–H insertion of (1-chloropropyl)magnesium chloride, (1-methoxypropyl)magnesium chloride, and [1-(methylthio)propyl]magnesium chloride were 20.0, 33.8, and 47.1 kcal/mol, respectively. Copyright © 2015 John Wiley & Sons, Ltd.
Databáze:	OpenAIRE
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