An ab initio molecular orbital study of the grignard reagents CH3MgCl and [CH3MgCl]2: The Schlenk equilibrium View Full Text


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Article Info

DATE

1994-04

AUTHORS

Jeffrey Axten, Jennifer Troy, Peter Jiang, Mendel Trachtman, Charles W. Bock

ABSTRACT

Ab initio molecular orbital calculations are used to study the modified Schlenk equilibrium: 2RMgCl ↔ (RMgCl)2 ↔ MgR2 + MgCl2 ↔ Mg(Cl2)MgR2 with R=H and CH3. In the absence of any solvents, calculations indicate that the formation of the various possible bridged dimers (RMgCl)2 is substantially exothermic. However, using dimethylether as a model solvent, we show that the formation of the dimer (Me2O)(CH3)Mg(ΜCl2)Mg(CH3)(OMe2) is exothermic only when entropic effects are included. More... »

PAGES

99-108

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf02265351

DOI

http://dx.doi.org/10.1007/bf02265351

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1001924213


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