Publication Date:
2015-04-07
Description:
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 S N 2-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. 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 S N 2-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.
Print ISSN:
0894-3230
Electronic ISSN:
1099-1395
Topics:
Chemistry and Pharmacology
,
Physics
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