Theoretical Study of Magnesium Compounds: The Schlenk Equilibrium in the Gas Phase and in the Presence of Et_2O and THF Molecules

Jaana Tammiku-Taul; Peeter Burk; Ants Tuulmets

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Theoretical Study of Magnesium Compounds: The Schlenk Equilibrium in the Gas Phase and in the Presence of Et_2O and THF Molecules

机译：镁化合物的理论研究：气相中的Schlenk平衡以及Et_2O和THF分子的存在

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The Schlenk equilibrium involving RMgX, R_2Mg, and MgX_2 (R = Me, Et, Ph and X = Cl, Br) has been studied both in the gas phase and in diethyl ether (Et_2O) and tetrahydrofuran (THF) solutions by means of the density functional theory (DFT) B3LYP/6-31+G* method. Solvation was modeled using the supermolecule approach. The stabilization due to interaction with solvent molecules decreases in the order MgX_2 > RMgX > R_2Mg and among the groups (R and X) Ph > Me > Et and Cl > Br. Studied magnesium compounds are more strongly solvated by THF compared to Et_2O. The magnesium halide is solvated with up to four solvent molecules in THF solution, assuming that trans-dihalotetrakis(tetrahydrofurano)magnesium(II) complex forms. The formation of cis-dihalotetrakis(tetrahydrofurano)magnesium(II) is energetically less favorable than the formation of corresponding disolvated complexes. The predominant species in the Schlenk equilibrium are RMgX in Et_2O and R_2Mg + MgX_2 in THF, which is consistent with experimental data.

机译：在气相和二乙醚（Et_2O）和四氢呋喃（THF）溶液中均已研究了涉及RMgX，R_2Mg和MgX_2（R = Me，Et，Ph和X = Cl，Br）的Schlenk平衡。密度泛函理论（DFT）B3LYP / 6-31 + G *方法。使用超分子方法对溶剂化进行建模。由于与溶剂分子相互作用而引起的稳定作用按MgX_2> RMgX> R_2Mg的顺序降低，并且在（R和X）组Ph> Me> Et和Cl> Br中降低。与Et_2O相比，所研究的镁化合物更易被THF溶剂化。假定形成反式二卤代四（四氢呋喃）镁（II）络合物，卤化镁最多可在THF溶液中与四个溶剂分子溶剂化。顺式-二卤代四（四氢呋喃）镁（II）的形成在能量上不如相应的脱溶剂配合物形成。 Schlenk平衡中的主要物质为Et_2O中的RMgX和THF中的R_2Mg + MgX_2，这与实验数据一致。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第1期|共7页
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Jaana Tammiku-Taul; Peeter Burk; Ants Tuulmets;
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1. Theoretical Study of Magnesium Compounds: The Schlenk Equilibrium in the Gas Phase and in the Presence of Et_2O and THF Molecules [J] . Jaana Tammiku-Taul, Peeter Burk, Ants Tuulmets The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第1期

机译：镁化合物的理论研究：气相中的Schlenk平衡以及Et_2O和THF分子的存在
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机译：镁化合物的理论研究：气相中的Schlenk平衡以及Et_2O和THF分子的存在
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Theoretical Study of Magnesium Compounds: The Schlenk Equilibrium in the Gas Phase and in the Presence of Et_2O and THF Molecules

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