Density-functional study of (solvated) Grignard complexes

被引：28

作者：

Ehlers, AW ^{[1
]}

van Klink, GPM ^{[1
]}

van Eis, MJ ^{[1
]}

Bickelhaupt, F ^{[1
]}

Nederkoorn, PHJ ^{[1
]}

Lammertsma, K ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Scheikundig Lab, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF MOLECULAR MODELING | 2000年 / 6卷 / 02期

关键词：

Grignard compounds; diethylether; Schlenk equilibrium; DFT calculation; solvent effects;

D O I：

10.1007/s0089400060186

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Density Functional calculations have been used to study the solvent effect of diethyl ether on the Schlenk equilibrium and the aggregation of Grignard reagents RMgX with R = Me, Et, Ph. Solvent stabilization of the Mg complexes of the first solvent is larger than that of the second one. The solvation energy decreases on going from the dihalides MgX2 to the monohalides RMgX to the diorganyl compounds MgR2. The calculations indicate that the energetic preference of the unsymmetrical species reduces upon solvation. The strong tendency to dimerization of the un- and partly solvated compound vanishes for the higher solvated cases.

引用

页码：186 / 194

页数：9

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